| Code/trivial name (a) | IUPAC name/SMILES notation/InChiKey (b) | Structural formula (c) |
|---|---|---|
| Isoflucypram |
N‐(5‐chloro‐2‐isopropylbenzyl)‐N‐cyclopropyl‐3‐(difluoromethyl)‐5‐fluoro‐1‐methyl‐1H‐pyrazole‐4‐carboxamide FC(F)c1nn(C)c(F)c1C(=O)N(Cc1cc(Cl)ccc1C(C)C)C1CC1 JEFUQUGZXLEHLD‐UHFFFAOYSA‐N |
|
| BCS‐CN45153 |
N‐cyclopropyl‐3‐(difluoromethyl)‐5‐fluoro‐1‐methyl‐N‐{[2‐(propan‐2‐yl)phenyl]methyl}‐1H‐pyrazole‐4‐carboxamide FC(F)c1nn(C)c(F)c1C(=O)N(Cc1ccccc1C(C)C)C1CC1 YBQARPUVLHEOSY‐UHFFFAOYSA‐N |
|
| BCS‐CR73065 |
3‐(difluoromethyl)‐5‐fluoro‐1‐methyl‐1H‐pyrazole‐4‐carboxylic acid FC(F)c1nn(C)c(F)c1C(=O)O AXJCNOQHTJLWDH‐UHFFFAOYSA‐N |
|
| BCS‐AA10447 |
N,N‐dimethylcyclohexanamine CN(C)C1CCCCC1 SVYKKECYCPFKGB‐UHFFFAOYSA‐N |
|
| M01 |
N‐{[5‐chloro‐2‐(1‐hydroxypropan‐2‐yl)phenyl]methyl}‐N‐cyclopropyl‐3‐(difluoromethyl)‐5‐fluoro‐1‐methyl‐1H‐pyrazole‐4‐carboxamide FC(F)c1nn(C)c(F)c1C(=O)N(Cc1cc(Cl)ccc1C(C)CO)C1CC1 NELOYSZGILQIFZ‐UHFFFAOYSA‐N |
|
| M02 |
N‐{[5‐chloro‐2‐(2‐hydroxypropan‐2‐yl)phenyl]methyl}‐N‐cyclopropyl‐3‐(difluoromethyl)‐5‐fluoro‐1‐methyl‐1H‐pyrazole‐4‐carboxamide FC(F)c1nn(C)c(F)c1C(=O)N(Cc1cc(Cl)ccc1C(C)(C)O)C1CC1 FJMAZWFCKUQOAG‐UHFFFAOYSA‐N |
|
| M06 |
N‐{[5‐chloro‐2‐(1‐hydroxypropan‐2‐yl)phenyl]methyl}‐N‐cyclopropyl‐3‐(difluoromethyl)‐5‐fluoro‐1H‐pyrazole‐4‐carboxamide O = C(c1c(F)[NH]nc1C(F)F)N(Cc1cc(Cl)ccc1C(C)CO)C1CC1 PEDLIUVLEKOYPV‐UHFFFAOYSA‐N |
|
| M07 |
N‐{[5‐chloro‐2‐(1,2‐dihydroxypropan‐2‐yl)phenyl]methyl}‐N‐cyclopropyl‐3‐(difluoromethyl)‐5‐fluoro‐1H‐pyrazole‐4‐carboxamide O = C(c1c(F)[NH]nc1C(F)F)N(Cc1cc(Cl)ccc1C(C)(O)CO)C1CC1 VELFOSPEHKZBRI‐UHFFFAOYSA‐N |
|
| M10 |
2‐[4‐chloro‐2‐({cyclopropyl[3‐(difluoromethyl)‐5‐fluoro‐1‐methyl‐1H‐pyrazole‐4‐carbonyl]amino}methyl)phenyl]‐2‐hydroxypropanoic acid FC(F)c1nn(C)c(F)c1C(=O)N(Cc1cc(Cl)ccc1C(C)(O)C(=O)O)C1CC1 AYYZWAPTXFPNLH‐UHFFFAOYSA‐N |
|
| M11 |
2‐[4‐chloro‐2‐({cyclopropyl[3‐(difluoromethyl)‐5‐fluoro‐1H‐pyrazole‐4‐carbonyl]amino}methyl)phenyl]propanoic acid O = C(c1c(F)[NH]nc1C(F)F)N(Cc1cc(Cl)ccc1C(C)C(=O)O)C1CC1 MYSBOVXTSKIGOQ‐UHFFFAOYSA‐N |
|
| M12 |
2‐[4‐chloro‐2‐({cyclopropyl[3‐(difluoromethyl)‐5‐fluoro‐1‐methyl‐1H‐pyrazole‐4‐carbonyl]amino}methyl)phenyl]propanoic acid FC(F)c1nn(C)c(F)c1C(=O)N(Cc1cc(Cl)ccc1C(C)C(=O)O)C1CC1 OMGLNQVRAOPJGW‐UHFFFAOYSA‐N |
|
| M18 |
N‐({5‐chloro‐2‐[1‐(hexopyranosyloxy)propan‐2‐yl]phenyl}methyl)‐N‐cyclopropyl‐3‐(difluoromethyl)‐5‐fluoro‐1‐methyl‐1H‐pyrazole‐4‐carboxamide FC(F)c1nn(C)c(F)c1C(=O)N(Cc1cc(Cl)ccc1C(C)COC1OC(CO)C(O)C(O)C1O)C1CC1 ZGRIZDAXCQBTRM‐UHFFFAOYSA‐N |
|
| M19 |
2‐[4‐chloro‐2‐({cyclopropyl[3‐(difluoromethyl)‐5‐fluoro‐1‐methyl‐1H‐pyrazole‐4‐carbonyl]amino}methyl)phenyl]propyl D‐glucopyranosiduronic acid FC(F)c1nn(C)c(F)c1C(=O)N(Cc1cc(Cl)ccc1C(C)COC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(=O)O)C1CC1 NXQJMWUDBHPCJU‐QNOCGIROSA‐N |
|
| M20 |
2‐[4‐chloro‐2‐({cyclopropyl[3‐(difluoromethyl)‐5‐fluoro‐1‐methyl‐1H‐pyrazole‐4‐carbonyl]amino}methyl)phenyl]propan‐2‐yl β‐D‐glucopyranosiduronic acid CC(C)(O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(=O)O)c1ccc(Cl)cc1CN(C(=O)c1c(F)n(C)nc1C(F)F)C1CC1 ATWUWYHOIMNQFY‐APLYEEPTSA‐N |
|
| M21 |
2‐[4‐chloro‐2‐({cyclopropyl[3‐(difluoromethyl)‐5‐fluoro‐1‐methyl‐1H‐pyrazole‐4‐carbonyl]amino}methyl)phenyl]propyl 6‐O‐(carboxyacetyl)hexopyranoside FC(F)c1nn(C)c(F)c1C(=O)N(Cc1cc(Cl)ccc1C(C)COC1OC(COC(=O)CC(=O)O)C(O)C(O)C1O)C1CC1 YMALPXVTVDULQT‐UHFFFAOYSA‐N |
|
| M22 |
2‐[4‐chloro‐2‐({cyclopropyl[3‐(difluoromethyl)‐5‐fluoro‐1‐methyl‐1H‐pyrazole‐4‐carbonyl]amino}methyl)phenyl]propan‐2‐yl 6‐O‐(carboxyacetyl)hexopyranoside CC(C)(OC1OC(COC(=O)CC(=O)O)C(O)C(O)C1O)c1ccc(Cl)cc1CN(C(=O)c1c(F)n(C)nc1C(F)F)C1CC1 YFINTVDEQJHUBQ‐UHFFFAOYSA‐N |
|
| M36 |
N‐{[5‐chloro‐2‐(1,2‐dihydroxypropan‐2‐yl)phenyl]methyl}‐N‐cyclopropyl‐3‐(difluoromethyl)‐5‐fluoro‐1‐D‐glucopyranuronosyl‐1H‐pyrazole‐4‐carboxamide CC(O)(CO)c1ccc(Cl)cc1CN(C1CC1)C(=O)c1c(nn(C2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(=O)O)c1F)C(F)F QVFQBXXQPXJYKT‐FIERSJMVSA‐N |
|
| M37 |
N‐{[5‐chloro‐2‐(1‐hydroxypropan‐2‐yl)phenyl]methyl}‐N‐cyclopropyl‐3‐(difluoromethyl)‐5‐fluoro‐1‐D‐glucopyranuronosyl‐1H‐pyrazole‐4‐carboxamide CC(CO)c1ccc(Cl)cc1CN(C1CC1)C(=O)c1c(nn(C2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(=O)O)c1F)C(F)F ZSRYNFOARFWRTN‐WUVSAPJJSA‐N |
|
| M41 |
2‐[4‐chloro‐2‐({cyclopropyl[3‐(difluoromethyl)‐5‐fluoro‐1H‐pyrazole‐4‐carbonyl]amino}methyl)phenyl]propyl 6‐O‐(carboxyacetyl)hexopyranoside FC(F)c1n[NH]c(F)c1C(=O)N(Cc1cc(Cl)ccc1C(C)COC1OC(COC(=O)CC(=O)O)C(O)C(O)C1O)C1CC1 QSAYSOVDHNPHEP‐UHFFFAOYSA‐N |
|
| M44 |
γ‐glutamyl‐S‐{4‐[{[5‐chloro‐2‐(propan‐2‐yl)phenyl]methyl}(cyclopropyl)carbamoyl]‐3‐(difluoromethyl)‐1‐methyl‐1H‐pyrazol‐5‐yl}cysteinyl‐β‐alanine FC(F)c1nn(C)c(SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCCC(=O)O)c1C(=O)N(Cc1cc(Cl)ccc1C(C)C)C1CC1 FLNRZLRDOXPINC‐UHFFFAOYSA‐N |
|
| M45 |
N‐(carboxyacetyl)‐S‐{4‐[{[5‐chloro‐2‐(propan‐2‐yl)phenyl]methyl}(cyclopropyl)carbamoyl]‐3‐(difluoromethyl)‐1‐methyl‐1H‐pyrazol‐5‐yl}cysteine FC(F)c1nn(C)c(SCC(NC(=O)CC(=O)O)C(=O)O)c1C(=O)N(Cc1cc(Cl)ccc1C(C)C)C1CC1 DMLPCMKVBJJXFK‐UHFFFAOYSA‐N |
|
| M46 | Structure undefined, a unique name/SMILES/InChiKey cannot be allocated |
|
| M47 |
3‐({4‐[{[5‐chloro‐2‐(propan‐2‐yl)phenyl]methyl}(cyclopropyl)carbamoyl]‐3‐(difluoromethyl)‐1‐methyl‐1H‐pyrazol‐5‐yl}sulfanyl)‐2‐(hexopyranosyloxy)propanoic acid CC(C)c1ccc(Cl)cc1CN(C1CC1)C(=O)c1c(nn(C)c1SCC(OC1OC(CO)C(O)C(O)C1O)C(=O)O)C(F)F UZIHNDQMMSECCA‐UHFFFAOYSA‐N |
|
| M48 | Structure undefined, a unique name/SMILES/InChiKey cannot be allocated |
|
| M49 |
N‐cyclopropyl‐3‐(difluoromethyl)‐5‐fluoro‐1‐methyl‐1H‐pyrazole‐4‐carboxamide FC(F)c1nn(C)c(F)c1C(=O)NC1CC1 RPDXNEFSTLSRNP‐UHFFFAOYSA‐N |
|
| M50 |
3‐(difluoromethyl)‐5‐fluoro‐1‐methyl‐1H‐pyrazole‐4‐carboxylic acid FC(F)c1nn(C)c(F)c1C(=O)O AXJCNOQHTJLWDH‐UHFFFAOYSA‐N |
|
| M52 | Structure undefined, a unique name/SMILES/InChiKey cannot be allocated |
|
| M54 | Structure undefined, a unique name/SMILES/InChiKey cannot be allocated |
|
| M57 | Structure undefined, a unique name/SMILES/InChiKey cannot be allocated |
|
| M58 |
N‐cyclopropyl‐3‐(difluoromethyl)‐5‐fluoro‐1H‐pyrazole‐4‐carboxamide O = C(NC1CC1)c1c(F)[NH]nc1C(F)F PZVFCYMYIARZJC‐UHFFFAOYSA‐N |
|
| M62 | Structure undefined, a unique name/SMILES/InChiKey cannot be allocated |
|
| M66 |
3‐[4‐(cyclopropylcarbamoyl)‐3‐(difluoromethyl)‐5‐fluoro‐1H‐pyrazol‐1‐yl]alanine NC(Cn1nc(C(F)F)c(c1F)C(=O)NC1CC1)C(=O)O VIXFWVNWSIKQNG‐UHFFFAOYSA‐N |
|
| M67 |
3‐[4‐(cyclopropylcarbamoyl)‐3‐(difluoromethyl)‐1H‐pyrazol‐1‐yl]alanine NC(Cn1cc(c(n1)C(F)F)C(=O)NC1CC1)C(=O)O MTKWGTYFOHNAJD‐UHFFFAOYSA‐N |
|
| M77 |
N‐{[5‐chloro‐2‐(1‐hydroxypropan‐2‐yl)phenyl]methyl}‐N‐cyclopropyl‐5‐fluoro‐3‐formyl‐1H‐pyrazole‐4‐carboxamide O = C(c1c(F)[NH]nc1C=O)N(Cc1cc(Cl)ccc1C(C)CO)C1CC1 GTFGDIVWVRNVNC‐UHFFFAOYSA‐N |
|
| M69 | Structure undefined, a unique name/SMILES/InChiKey cannot be allocated |
|
The metabolite name in bold is the name used in the conclusion.
ACD/Name 2021.1.3 ACD/Labs 2021.1.3 (File Version N15E41, Build 123232, 7 July 2021).
ACD/ChemSketch 2021.1.3 ACD/Labs 2021.1.3 (File Version C25H41, Build 123835, 28 August 2021).