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

C23H15Cl2F7N8O2 — CID 58507251

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

N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)triazol-1-yl]methyl]pyrazole-5-carboxamide (PubChem CID 58507251) has the molecular formula C23H15Cl2F7N8O2 and a molecular weight of 639.32 g/mol. Its IUPAC name is N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)triazol-1-yl]methyl]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)triazol-1-yl]methyl]pyrazole-5-carboxamide
• PubChem CID: 58507251
• Molecular Formula: C23H15Cl2F7N8O2
• Molecular Weight: 639.32 g/mol
• Exact Mass: 638.06
• IUPAC Name: N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)triazol-1-yl]methyl]pyrazole-5-carboxamide
• SMILES: Cc1cc(Cl)cc(C(N)=O)c1NC(=O)c1cc(Cn2cc(C(F)(C(F)(F)F)C(F)(F)F)nn2)nn1-c1ncccc1Cl
• InChI: InChI=1S/C23H15Cl2F7N8O2/c1-10-5-11(24)6-13(18(33)41)17(10)35-20(42)15-7-12(37-40(15)19-14(25)3-2-4-34-19)8-39-9-16(36-38-39)21(26,22(27,28)29)23(30,31)32/h2-7,9H,8H2,1H3,(H2,33,41)(H,35,42)
• InChIKey: BZJMCGPZXKKDRP-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 133.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.32
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)triazol-1-yl]methyl]pyrazole-5-carboxamide (CID 58507251) is N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)triazol-1-yl]methyl]pyrazole-5-carboxamide.

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

The canonical SMILES for N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)triazol-1-yl]methyl]pyrazole-5-carboxamide is Cc1cc(Cl)cc(C(N)=O)c1NC(=O)c1cc(Cn2cc(C(F)(C(F)(F)F)C(F)(F)F)nn2)nn1-c1ncccc1Cl.

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

The InChIKey is BZJMCGPZXKKDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl2F7N8O2/c1-10-5-11(24)6-13(18(33)41)17(10)35-20(42)15-7-12(37-40(15)19-14(25)3-2-4-34-19)8-39-9-16(36-38-39)21(26,22(27,28)29)23(30,31)32/h2-7,9H,8H2,1H3,(H2,33,41)(H,35,42).

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

N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)triazol-1-yl]methyl]pyrazole-5-carboxamide has a molecular weight of 639.32 g/mol, XLogP of 5.16, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-carbamoyl-4-chloro-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)triazol-1-yl]methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 58507251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).