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

C28H22ClF6N9O2 — CID 88881605

IUPAC3-[[4,5-bis(trifluoromethyl)triazol-2-yl]methyl]-1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(1-cyclopropylethylcarbamoyl)-6-methylphenyl]pyrazole-5-carboxamide
SMILESCc1cc(C#N)cc(C(=O)NC(C)C2CC2)c1NC(=O)c1cc(Cn2nc(C(F)(F)F)c(C(F)(F)F)n2)nn1-c1ncccc1Cl
InChIInChI=1S/C28H22ClF6N9O2/c1-13-8-15(11-36)9-18(25(45)38-14(2)16-5-6-16)21(13)39-26(46)20-10-17(40-44(20)24-19(29)4-3-7-37-24)12-43-41-22(27(30,31)32)23(42-43)28(33,34)35/h3-4,7-10,14,16H,5-6,12H2,1-2H3,(H,38,45)(H,39,46)
InChIKeyDALPELZEDNNYAB-UHFFFAOYSA-N
MW665.99 g/mol
LogP5.56
Rot. Bonds8

About 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

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 (PubChem CID 88881605) has the molecular formula C28H22ClF6N9O2 and a molecular weight of 665.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[4,5-bis(trifluoromethyl)triazol-2-yl]methyl]-1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(1-cyclopropylethylcarbamoyl)-6-methylphenyl]pyrazole-5-carboxamide
PubChem CID88881605
Molecular FormulaC28H22ClF6N9O2
Molecular Weight665.99 g/mol
Exact Mass665.15
IUPAC Name3-[[4,5-bis(trifluoromethyl)triazol-2-yl]methyl]-1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(1-cyclopropylethylcarbamoyl)-6-methylphenyl]pyrazole-5-carboxamide
SMILESCc1cc(C#N)cc(C(=O)NC(C)C2CC2)c1NC(=O)c1cc(Cn2nc(C(F)(F)F)c(C(F)(F)F)n2)nn1-c1ncccc1Cl
InChIInChI=1S/C28H22ClF6N9O2/c1-13-8-15(11-36)9-18(25(45)38-14(2)16-5-6-16)21(13)39-26(46)20-10-17(40-44(20)24-19(29)4-3-7-37-24)12-43-41-22(27(30,31)32)23(42-43)28(33,34)35/h3-4,7-10,14,16H,5-6,12H2,1-2H3,(H,38,45)(H,39,46)
InChIKeyDALPELZEDNNYAB-UHFFFAOYSA-N
XLogP5.56
TPSA143.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.99
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
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-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
CID 59530445
1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(cyclobutylcarbamoyl)-6-methylphenyl]-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
CID 59530464
N-[4-chloro-2-(1-cyclopropylethylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 11272470
1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-methyl-6-(methylcarbamoyl)phenyl]-3-[(5,6-dichlorobenzotriazol-2-yl)methyl]pyrazole-5-carboxamide
CID 58507470
1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(ethylcarbamoyl)-6-methylphenyl]-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide
CID 58507115
1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(cyclobutylcarbamoyl)-6-methylphenyl]-3-[[5-(difluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
CID 59529987
1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(cyclopropylmethylcarbamoyl)-6-methylphenyl]-3-[[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)tetrazol-2-yl]methyl]pyrazole-5-carboxamide
CID 59530456
1-(3-chloro-2-pyridinyl)-N-[4-cyano-2-(cyclopropylcarbamoyl)-6-methylphenyl]-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxamide
CID 58507415
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-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-(1-cyclopropylethylcarbamoyl)phenyl]-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)triazol-2-yl]methyl]pyrazole-5-carboxamide
CID 58507428

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C#N)cc(C(=O)NC(C)C2CC2)c1NC(=O)c1cc(Cn2nc(C(F)(F)F)c(C(F)(F)F)n2)nn1-c1ncccc1Cl.
What is the InChIKey of 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?
The InChIKey is DALPELZEDNNYAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClF6N9O2/c1-13-8-15(11-36)9-18(25(45)38-14(2)16-5-6-16)21(13)39-26(46)20-10-17(40-44(20)24-19(29)4-3-7-37-24)12-43-41-22(27(30,31)32)23(42-43)28(33,34)35/h3-4,7-10,14,16H,5-6,12H2,1-2H3,(H,38,45)(H,39,46).
What are the key properties of 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?
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 has a molecular weight of 665.99 g/mol, XLogP of 5.56, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 88881605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).