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

C31H25ClF3N9O2 — CID 53492494

IUPAC1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]methyl]pyrazole-5-carboxamide
SMILESCc1cc(C#N)cc(C(=O)NC(C)C)c1NC(=O)c1cc(Cn2cc(-c3ccc(C(F)(F)F)cc3)nn2)nn1-c1ncccc1Cl
InChIInChI=1S/C31H25ClF3N9O2/c1-17(2)38-29(45)23-12-19(14-36)11-18(3)27(23)39-30(46)26-13-22(41-44(26)28-24(32)5-4-10-37-28)15-43-16-25(40-42-43)20-6-8-21(9-7-20)31(33,34)35/h4-13,16-17H,15H2,1-3H3,(H,38,45)(H,39,46)
InChIKeyCGOKELZXLVVXJK-UHFFFAOYSA-N
MW648.05 g/mol
LogP5.82
Rot. Bonds8

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

1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]methyl]pyrazole-5-carboxamide (PubChem CID 53492494) has the molecular formula C31H25ClF3N9O2 and a molecular weight of 648.05 g/mol. Its IUPAC name is 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]methyl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]methyl]pyrazole-5-carboxamide
PubChem CID53492494
Molecular FormulaC31H25ClF3N9O2
Molecular Weight648.05 g/mol
Exact Mass647.18
IUPAC Name1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]methyl]pyrazole-5-carboxamide
SMILESCc1cc(C#N)cc(C(=O)NC(C)C)c1NC(=O)c1cc(Cn2cc(-c3ccc(C(F)(F)F)cc3)nn2)nn1-c1ncccc1Cl
InChIInChI=1S/C31H25ClF3N9O2/c1-17(2)38-29(45)23-12-19(14-36)11-18(3)27(23)39-30(46)26-13-22(41-44(26)28-24(32)5-4-10-37-28)15-43-16-25(40-42-43)20-6-8-21(9-7-20)31(33,34)35/h4-13,16-17H,15H2,1-3H3,(H,38,45)(H,39,46)
InChIKeyCGOKELZXLVVXJK-UHFFFAOYSA-N
XLogP5.82
TPSA143.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.05
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]methyl]pyrazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]methyl]pyrazole-5-carboxamide?
The IUPAC name of 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]methyl]pyrazole-5-carboxamide (CID 53492494) is 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]methyl]pyrazole-5-carboxamide.
What is the SMILES notation for 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]methyl]pyrazole-5-carboxamide?
The canonical SMILES for 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]methyl]pyrazole-5-carboxamide is Cc1cc(C#N)cc(C(=O)NC(C)C)c1NC(=O)c1cc(Cn2cc(-c3ccc(C(F)(F)F)cc3)nn2)nn1-c1ncccc1Cl.
What is the InChIKey of 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]methyl]pyrazole-5-carboxamide?
The InChIKey is CGOKELZXLVVXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25ClF3N9O2/c1-17(2)38-29(45)23-12-19(14-36)11-18(3)27(23)39-30(46)26-13-22(41-44(26)28-24(32)5-4-10-37-28)15-43-16-25(40-42-43)20-6-8-21(9-7-20)31(33,34)35/h4-13,16-17H,15H2,1-3H3,(H,38,45)(H,39,46).
What are the key properties of 1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]methyl]pyrazole-5-carboxamide?
1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]methyl]pyrazole-5-carboxamide has a molecular weight of 648.05 g/mol, XLogP of 5.82, 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-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 53492494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).