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

C21H15ClF3IN8O2 — CID 58507140

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

N-(2-carbamoyl-4-iodo-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide (PubChem CID 58507140) has the molecular formula C21H15ClF3IN8O2 and a molecular weight of 630.76 g/mol. Its IUPAC name is N-(2-carbamoyl-4-iodo-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(2-carbamoyl-4-iodo-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide
• PubChem CID: 58507140
• Molecular Formula: C21H15ClF3IN8O2
• Molecular Weight: 630.76 g/mol
• Exact Mass: 630.00
• IUPAC Name: N-(2-carbamoyl-4-iodo-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide
• SMILES: Cc1cc(I)cc(C(N)=O)c1NC(=O)c1cc(Cn2ncc(C(F)(F)F)n2)nn1-c1ncccc1Cl
• InChI: InChI=1S/C21H15ClF3IN8O2/c1-10-5-11(26)6-13(18(27)35)17(10)30-20(36)15-7-12(9-33-29-8-16(32-33)21(23,24)25)31-34(15)19-14(22)3-2-4-28-19/h2-8H,9H2,1H3,(H2,27,35)(H,30,36)
• InChIKey: GSAULXWVCRUUIP-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 133.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.76
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(2-carbamoyl-4-iodo-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide (CID 58507140) is N-(2-carbamoyl-4-iodo-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide.

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

The canonical SMILES for N-(2-carbamoyl-4-iodo-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide is Cc1cc(I)cc(C(N)=O)c1NC(=O)c1cc(Cn2ncc(C(F)(F)F)n2)nn1-c1ncccc1Cl.

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

The InChIKey is GSAULXWVCRUUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF3IN8O2/c1-10-5-11(26)6-13(18(27)35)17(10)30-20(36)15-7-12(9-33-29-8-16(32-33)21(23,24)25)31-34(15)19-14(22)3-2-4-28-19/h2-8H,9H2,1H3,(H2,27,35)(H,30,36).

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

N-(2-carbamoyl-4-iodo-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide has a molecular weight of 630.76 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-carbamoyl-4-iodo-6-methylphenyl)-1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 58507140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).