N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(2-fluoroquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide

C21H11ClF4N8O — CID 134609809

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

N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(2-fluoroquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 134609809) has the molecular formula C21H11ClF4N8O and a molecular weight of 502.82 g/mol. Its IUPAC name is N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(2-fluoroquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(2-fluoroquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
• PubChem CID: 134609809
• Molecular Formula: C21H11ClF4N8O
• Molecular Weight: 502.82 g/mol
• Exact Mass: 502.07
• IUPAC Name: N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(2-fluoroquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
• SMILES: O=C(Nc1cnc(-n2nccn2)c(Cl)c1)c1cnn(-c2cccc3nc(F)ccc23)c1C(F)(F)F
• InChI: InChI=1S/C21H11ClF4N8O/c22-14-8-11(9-27-19(14)34-28-6-7-29-34)31-20(35)13-10-30-33(18(13)21(24,25)26)16-3-1-2-15-12(16)4-5-17(23)32-15/h1-10H,(H,31,35)
• InChIKey: OAOGBKHWHYHYIN-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 103.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.82
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(2-fluoroquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 134609809) is N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(2-fluoroquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

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

The canonical SMILES for N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(2-fluoroquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide is O=C(Nc1cnc(-n2nccn2)c(Cl)c1)c1cnn(-c2cccc3nc(F)ccc23)c1C(F)(F)F.

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

The InChIKey is OAOGBKHWHYHYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11ClF4N8O/c22-14-8-11(9-27-19(14)34-28-6-7-29-34)31-20(35)13-10-30-33(18(13)21(24,25)26)16-3-1-2-15-12(16)4-5-17(23)32-15/h1-10H,(H,31,35).

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

N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(2-fluoroquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 502.82 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(2-fluoroquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 134609809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).