N-[4-chloro-2-(cyclopropylcarbamoyl)-6-methylphenyl]-3-[[4-(1,1,2,2,3,3,3-heptafluoropropyl)triazol-1-yl]methyl]-1-(3-methyl-2-pyridinyl)pyrazole-5-carboxamide

C27H22ClF7N8O2 — CID 88881465

About N-[4-chloro-2-(cyclopropylcarbamoyl)-6-methylphenyl]-3-[[4-(1,1,2,2,3,3,3-heptafluoropropyl)triazol-1-yl]methyl]-1-(3-methyl-2-pyridinyl)pyrazole-5-carboxamide

N-[4-chloro-2-(cyclopropylcarbamoyl)-6-methylphenyl]-3-[[4-(1,1,2,2,3,3,3-heptafluoropropyl)triazol-1-yl]methyl]-1-(3-methyl-2-pyridinyl)pyrazole-5-carboxamide (PubChem CID 88881465) has the molecular formula C27H22ClF7N8O2 and a molecular weight of 658.97 g/mol. Its IUPAC name is N-[4-chloro-2-(cyclopropylcarbamoyl)-6-methylphenyl]-3-[[4-(1,1,2,2,3,3,3-heptafluoropropyl)triazol-1-yl]methyl]-1-(3-methyl-2-pyridinyl)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-chloro-2-(cyclopropylcarbamoyl)-6-methylphenyl]-3-[[4-(1,1,2,2,3,3,3-heptafluoropropyl)triazol-1-yl]methyl]-1-(3-methyl-2-pyridinyl)pyrazole-5-carboxamide
• PubChem CID: 88881465
• Molecular Formula: C27H22ClF7N8O2
• Molecular Weight: 658.97 g/mol
• Exact Mass: 658.14
• IUPAC Name: N-[4-chloro-2-(cyclopropylcarbamoyl)-6-methylphenyl]-3-[[4-(1,1,2,2,3,3,3-heptafluoropropyl)triazol-1-yl]methyl]-1-(3-methyl-2-pyridinyl)pyrazole-5-carboxamide
• SMILES: Cc1cccnc1-n1nc(Cn2cc(C(F)(F)C(F)(F)C(F)(F)F)nn2)cc1C(=O)Nc1c(C)cc(Cl)cc1C(=O)NC1CC1
• InChI: InChI=1S/C27H22ClF7N8O2/c1-13-4-3-7-36-22(13)43-19(24(45)38-21-14(2)8-15(28)9-18(21)23(44)37-16-5-6-16)10-17(40-43)11-42-12-20(39-41-42)25(29,30)26(31,32)27(33,34)35/h3-4,7-10,12,16H,5-6,11H2,1-2H3,(H,37,44)(H,38,45)
• InChIKey: JJNOHTFJMSJMOI-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 119.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.97
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(cyclopropylcarbamoyl)-6-methylphenyl]-3-[[4-(1,1,2,2,3,3,3-heptafluoropropyl)triazol-1-yl]methyl]-1-(3-methyl-2-pyridinyl)pyrazole-5-carboxamide?

The IUPAC name of N-[4-chloro-2-(cyclopropylcarbamoyl)-6-methylphenyl]-3-[[4-(1,1,2,2,3,3,3-heptafluoropropyl)triazol-1-yl]methyl]-1-(3-methyl-2-pyridinyl)pyrazole-5-carboxamide (CID 88881465) is N-[4-chloro-2-(cyclopropylcarbamoyl)-6-methylphenyl]-3-[[4-(1,1,2,2,3,3,3-heptafluoropropyl)triazol-1-yl]methyl]-1-(3-methyl-2-pyridinyl)pyrazole-5-carboxamide.

What is the SMILES notation for N-[4-chloro-2-(cyclopropylcarbamoyl)-6-methylphenyl]-3-[[4-(1,1,2,2,3,3,3-heptafluoropropyl)triazol-1-yl]methyl]-1-(3-methyl-2-pyridinyl)pyrazole-5-carboxamide?

The canonical SMILES for N-[4-chloro-2-(cyclopropylcarbamoyl)-6-methylphenyl]-3-[[4-(1,1,2,2,3,3,3-heptafluoropropyl)triazol-1-yl]methyl]-1-(3-methyl-2-pyridinyl)pyrazole-5-carboxamide is Cc1cccnc1-n1nc(Cn2cc(C(F)(F)C(F)(F)C(F)(F)F)nn2)cc1C(=O)Nc1c(C)cc(Cl)cc1C(=O)NC1CC1.

What is the InChIKey of N-[4-chloro-2-(cyclopropylcarbamoyl)-6-methylphenyl]-3-[[4-(1,1,2,2,3,3,3-heptafluoropropyl)triazol-1-yl]methyl]-1-(3-methyl-2-pyridinyl)pyrazole-5-carboxamide?

The InChIKey is JJNOHTFJMSJMOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClF7N8O2/c1-13-4-3-7-36-22(13)43-19(24(45)38-21-14(2)8-15(28)9-18(21)23(44)37-16-5-6-16)10-17(40-43)11-42-12-20(39-41-42)25(29,30)26(31,32)27(33,34)35/h3-4,7-10,12,16H,5-6,11H2,1-2H3,(H,37,44)(H,38,45).

What are the key properties of N-[4-chloro-2-(cyclopropylcarbamoyl)-6-methylphenyl]-3-[[4-(1,1,2,2,3,3,3-heptafluoropropyl)triazol-1-yl]methyl]-1-(3-methyl-2-pyridinyl)pyrazole-5-carboxamide?

N-[4-chloro-2-(cyclopropylcarbamoyl)-6-methylphenyl]-3-[[4-(1,1,2,2,3,3,3-heptafluoropropyl)triazol-1-yl]methyl]-1-(3-methyl-2-pyridinyl)pyrazole-5-carboxamide has a molecular weight of 658.97 g/mol, XLogP of 5.61, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-2-(cyclopropylcarbamoyl)-6-methylphenyl]-3-[[4-(1,1,2,2,3,3,3-heptafluoropropyl)triazol-1-yl]methyl]-1-(3-methyl-2-pyridinyl)pyrazole-5-carboxamide is sourced from PubChem (CID 88881465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).