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

C24H21ClF3IN8O2 — CID 58507185

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

1-(3-chloro-2-pyridinyl)-N-[4-iodo-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide (PubChem CID 58507185) has the molecular formula C24H21ClF3IN8O2 and a molecular weight of 672.84 g/mol. Its IUPAC name is 1-(3-chloro-2-pyridinyl)-N-[4-iodo-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-(3-chloro-2-pyridinyl)-N-[4-iodo-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide
• PubChem CID: 58507185
• Molecular Formula: C24H21ClF3IN8O2
• Molecular Weight: 672.84 g/mol
• Exact Mass: 672.05
• IUPAC Name: 1-(3-chloro-2-pyridinyl)-N-[4-iodo-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide
• SMILES: Cc1cc(I)cc(C(=O)NC(C)C)c1NC(=O)c1cc(Cn2ncc(C(F)(F)F)n2)nn1-c1ncccc1Cl
• InChI: InChI=1S/C24H21ClF3IN8O2/c1-12(2)32-22(38)16-8-14(29)7-13(3)20(16)33-23(39)18-9-15(11-36-31-10-19(35-36)24(26,27)28)34-37(18)21-17(25)5-4-6-30-21/h4-10,12H,11H2,1-3H3,(H,32,38)(H,33,39)
• InChIKey: SGXRXCWDIOMKEG-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 119.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	672.84
LogP ≤ 5	4.88
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 1-(3-chloro-2-pyridinyl)-N-[4-iodo-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide?

The IUPAC name of 1-(3-chloro-2-pyridinyl)-N-[4-iodo-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide (CID 58507185) is 1-(3-chloro-2-pyridinyl)-N-[4-iodo-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide.

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

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

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

The InChIKey is SGXRXCWDIOMKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF3IN8O2/c1-12(2)32-22(38)16-8-14(29)7-13(3)20(16)33-23(39)18-9-15(11-36-31-10-19(35-36)24(26,27)28)34-37(18)21-17(25)5-4-6-30-21/h4-10,12H,11H2,1-3H3,(H,32,38)(H,33,39).

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

1-(3-chloro-2-pyridinyl)-N-[4-iodo-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide has a molecular weight of 672.84 g/mol, XLogP of 4.88, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chloro-2-pyridinyl)-N-[4-iodo-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]-3-[[4-(trifluoromethyl)triazol-2-yl]methyl]pyrazole-5-carboxamide is sourced from PubChem (CID 58507185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).