1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(1-cyclopropylethylcarbamoyl)-6-methylphenyl]-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxamide

C27H23ClF3N9O2 — CID 58507259

IUPAC1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(1-cyclopropylethylcarbamoyl)-6-methylphenyl]-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxamide
SMILESCc1cc(C#N)cc(C(=O)NC(C)C2CC2)c1NC(=O)c1cc(Cn2cc(C(F)(F)F)nn2)nn1-c1ncccc1Cl
InChIInChI=1S/C27H23ClF3N9O2/c1-14-8-16(11-32)9-19(25(41)34-15(2)17-5-6-17)23(14)35-26(42)21-10-18(12-39-13-22(36-38-39)27(29,30)31)37-40(21)24-20(28)4-3-7-33-24/h3-4,7-10,13,15,17H,5-6,12H2,1-2H3,(H,34,41)(H,35,42)
InChIKeyFXVGINKCHOASDZ-UHFFFAOYSA-N
MW597.99 g/mol
LogP4.54
Rot. Bonds8

About 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(1-cyclopropylethylcarbamoyl)-6-methylphenyl]-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxamide

1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(1-cyclopropylethylcarbamoyl)-6-methylphenyl]-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxamide (PubChem CID 58507259) has the molecular formula C27H23ClF3N9O2 and a molecular weight of 597.99 g/mol. Its IUPAC name is 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(1-cyclopropylethylcarbamoyl)-6-methylphenyl]-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(1-cyclopropylethylcarbamoyl)-6-methylphenyl]-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxamide
PubChem CID58507259
Molecular FormulaC27H23ClF3N9O2
Molecular Weight597.99 g/mol
Exact Mass597.16
IUPAC Name1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(1-cyclopropylethylcarbamoyl)-6-methylphenyl]-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxamide
SMILESCc1cc(C#N)cc(C(=O)NC(C)C2CC2)c1NC(=O)c1cc(Cn2cc(C(F)(F)F)nn2)nn1-c1ncccc1Cl
InChIInChI=1S/C27H23ClF3N9O2/c1-14-8-16(11-32)9-19(25(41)34-15(2)17-5-6-17)23(14)35-26(42)21-10-18(12-39-13-22(36-38-39)27(29,30)31)37-40(21)24-20(28)4-3-7-33-24/h3-4,7-10,13,15,17H,5-6,12H2,1-2H3,(H,34,41)(H,35,42)
InChIKeyFXVGINKCHOASDZ-UHFFFAOYSA-N
XLogP4.54
TPSA143.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.99
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(cyclopropylcarbamoyl)-6-methylphenyl]-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxamide
CID 58507415
3-[[4,5-bis(trifluoromethyl)triazol-2-yl]methyl]-1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(1-cyclopropylethylcarbamoyl)-6-methylphenyl]pyrazole-5-carboxamide
CID 88881605
1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[4-(1,1,2,2,3,3,3-heptafluoropropyl)triazol-1-yl]methyl]pyrazole-5-carboxamide
CID 88881464
1-(2-chlorophenyl)-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxamide
CID 58507497
1-(3-bromo-2-pyridinyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxamide
CID 58507145
N-[4-chloro-2-(cyclopropylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxamide
CID 58507163
1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[(4-cyclopropyltriazol-1-yl)methyl]pyrazole-5-carboxamide
CID 58507493
N-[2-(tert-butylcarbamoyl)-4-cyano-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[(4-cyclopropyltriazol-1-yl)methyl]pyrazole-5-carboxamide
CID 58507289
1-(3-chloro-2-pyridinyl)-N-[2-(1-cyclopropylethylcarbamoyl)-4-fluoro-6-methylphenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
CID 59530337
N-[4-chloro-2-(1-cyclopropylethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 11272470
2-[2-[1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,2,2,2-pentafluoroethyl)triazol-1-yl]methyl]pyrazol-5-yl]-2-oxoethyl]-5-cyano-3-methyl-N-propan-2-ylbenzamide
CID 58507420
N-[4-chloro-2-(1-cyclopropylethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
CID 59530445

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(1-cyclopropylethylcarbamoyl)-6-methylphenyl]-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxamide?
The IUPAC name of 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(1-cyclopropylethylcarbamoyl)-6-methylphenyl]-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxamide (CID 58507259) is 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(1-cyclopropylethylcarbamoyl)-6-methylphenyl]-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxamide.
What is the SMILES notation for 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(1-cyclopropylethylcarbamoyl)-6-methylphenyl]-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxamide?
The canonical SMILES for 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(1-cyclopropylethylcarbamoyl)-6-methylphenyl]-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxamide is Cc1cc(C#N)cc(C(=O)NC(C)C2CC2)c1NC(=O)c1cc(Cn2cc(C(F)(F)F)nn2)nn1-c1ncccc1Cl.
What is the InChIKey of 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(1-cyclopropylethylcarbamoyl)-6-methylphenyl]-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxamide?
The InChIKey is FXVGINKCHOASDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF3N9O2/c1-14-8-16(11-32)9-19(25(41)34-15(2)17-5-6-17)23(14)35-26(42)21-10-18(12-39-13-22(36-38-39)27(29,30)31)37-40(21)24-20(28)4-3-7-33-24/h3-4,7-10,13,15,17H,5-6,12H2,1-2H3,(H,34,41)(H,35,42).
What are the key properties of 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(1-cyclopropylethylcarbamoyl)-6-methylphenyl]-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxamide?
1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(1-cyclopropylethylcarbamoyl)-6-methylphenyl]-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxamide has a molecular weight of 597.99 g/mol, XLogP of 4.54, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(1-cyclopropylethylcarbamoyl)-6-methylphenyl]-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 58507259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).