3,4,5,6-tetrachloro-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]pyridine-2-carboxamide

C17H11Cl4FN4O — CID 71885785

About 3,4,5,6-tetrachloro-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]pyridine-2-carboxamide

3,4,5,6-tetrachloro-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]pyridine-2-carboxamide (PubChem CID 71885785) has the molecular formula C17H11Cl4FN4O and a molecular weight of 448.11 g/mol. Its IUPAC name is 3,4,5,6-tetrachloro-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 3,4,5,6-tetrachloro-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]pyridine-2-carboxamide
• PubChem CID: 71885785
• Molecular Formula: C17H11Cl4FN4O
• Molecular Weight: 448.11 g/mol
• Exact Mass: 445.97
• IUPAC Name: 3,4,5,6-tetrachloro-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]pyridine-2-carboxamide
• SMILES: Cc1nccn1-c1ccc(CNC(=O)c2nc(Cl)c(Cl)c(Cl)c2Cl)cc1F
• InChI: InChI=1S/C17H11Cl4FN4O/c1-8-23-4-5-26(8)11-3-2-9(6-10(11)22)7-24-17(27)15-13(19)12(18)14(20)16(21)25-15/h2-6H,7H2,1H3,(H,24,27)
• InChIKey: ULHLLHXUORELBY-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.11
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,4,5,6-tetrachloro-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]pyridine-2-carboxamide?

The IUPAC name of 3,4,5,6-tetrachloro-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]pyridine-2-carboxamide (CID 71885785) is 3,4,5,6-tetrachloro-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]pyridine-2-carboxamide.

What is the SMILES notation for 3,4,5,6-tetrachloro-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]pyridine-2-carboxamide?

The canonical SMILES for 3,4,5,6-tetrachloro-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]pyridine-2-carboxamide is Cc1nccn1-c1ccc(CNC(=O)c2nc(Cl)c(Cl)c(Cl)c2Cl)cc1F.

What is the InChIKey of 3,4,5,6-tetrachloro-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]pyridine-2-carboxamide?

The InChIKey is ULHLLHXUORELBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl4FN4O/c1-8-23-4-5-26(8)11-3-2-9(6-10(11)22)7-24-17(27)15-13(19)12(18)14(20)16(21)25-15/h2-6H,7H2,1H3,(H,24,27).

What are the key properties of 3,4,5,6-tetrachloro-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]pyridine-2-carboxamide?

3,4,5,6-tetrachloro-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]pyridine-2-carboxamide has a molecular weight of 448.11 g/mol, XLogP of 5.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4,5,6-tetrachloro-N-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 71885785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).