1-(6,6-difluoro-1-methylazepan-3-yl)-N-[(2,4-difluorophenyl)methyl]-6-formyl-5-hydroxy-4-oxopyridine-3-carboxamide

C21H21F4N3O4 — CID 155258908

About 1-(6,6-difluoro-1-methylazepan-3-yl)-N-[(2,4-difluorophenyl)methyl]-6-formyl-5-hydroxy-4-oxopyridine-3-carboxamide

1-(6,6-difluoro-1-methylazepan-3-yl)-N-[(2,4-difluorophenyl)methyl]-6-formyl-5-hydroxy-4-oxopyridine-3-carboxamide (PubChem CID 155258908) has the molecular formula C21H21F4N3O4 and a molecular weight of 455.41 g/mol. Its IUPAC name is 1-(6,6-difluoro-1-methylazepan-3-yl)-N-[(2,4-difluorophenyl)methyl]-6-formyl-5-hydroxy-4-oxopyridine-3-carboxamide.

Molecular Properties

• Compound Name: 1-(6,6-difluoro-1-methylazepan-3-yl)-N-[(2,4-difluorophenyl)methyl]-6-formyl-5-hydroxy-4-oxopyridine-3-carboxamide
• PubChem CID: 155258908
• Molecular Formula: C21H21F4N3O4
• Molecular Weight: 455.41 g/mol
• Exact Mass: 455.15
• IUPAC Name: 1-(6,6-difluoro-1-methylazepan-3-yl)-N-[(2,4-difluorophenyl)methyl]-6-formyl-5-hydroxy-4-oxopyridine-3-carboxamide
• SMILES: CN1CC(n2cc(C(=O)NCc3ccc(F)cc3F)c(=O)c(O)c2C=O)CCC(F)(F)C1
• InChI: InChI=1S/C21H21F4N3O4/c1-27-8-14(4-5-21(24,25)11-27)28-9-15(18(30)19(31)17(28)10-29)20(32)26-7-12-2-3-13(22)6-16(12)23/h2-3,6,9-10,14,31H,4-5,7-8,11H2,1H3,(H,26,32)
• InChIKey: ZXPOVJRSXPMYIF-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 91.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.41
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(6,6-difluoro-1-methylazepan-3-yl)-N-[(2,4-difluorophenyl)methyl]-6-formyl-5-hydroxy-4-oxopyridine-3-carboxamide?

The IUPAC name of 1-(6,6-difluoro-1-methylazepan-3-yl)-N-[(2,4-difluorophenyl)methyl]-6-formyl-5-hydroxy-4-oxopyridine-3-carboxamide (CID 155258908) is 1-(6,6-difluoro-1-methylazepan-3-yl)-N-[(2,4-difluorophenyl)methyl]-6-formyl-5-hydroxy-4-oxopyridine-3-carboxamide.

What is the SMILES notation for 1-(6,6-difluoro-1-methylazepan-3-yl)-N-[(2,4-difluorophenyl)methyl]-6-formyl-5-hydroxy-4-oxopyridine-3-carboxamide?

The canonical SMILES for 1-(6,6-difluoro-1-methylazepan-3-yl)-N-[(2,4-difluorophenyl)methyl]-6-formyl-5-hydroxy-4-oxopyridine-3-carboxamide is CN1CC(n2cc(C(=O)NCc3ccc(F)cc3F)c(=O)c(O)c2C=O)CCC(F)(F)C1.

What is the InChIKey of 1-(6,6-difluoro-1-methylazepan-3-yl)-N-[(2,4-difluorophenyl)methyl]-6-formyl-5-hydroxy-4-oxopyridine-3-carboxamide?

The InChIKey is ZXPOVJRSXPMYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F4N3O4/c1-27-8-14(4-5-21(24,25)11-27)28-9-15(18(30)19(31)17(28)10-29)20(32)26-7-12-2-3-13(22)6-16(12)23/h2-3,6,9-10,14,31H,4-5,7-8,11H2,1H3,(H,26,32).

What are the key properties of 1-(6,6-difluoro-1-methylazepan-3-yl)-N-[(2,4-difluorophenyl)methyl]-6-formyl-5-hydroxy-4-oxopyridine-3-carboxamide?

1-(6,6-difluoro-1-methylazepan-3-yl)-N-[(2,4-difluorophenyl)methyl]-6-formyl-5-hydroxy-4-oxopyridine-3-carboxamide has a molecular weight of 455.41 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6,6-difluoro-1-methylazepan-3-yl)-N-[(2,4-difluorophenyl)methyl]-6-formyl-5-hydroxy-4-oxopyridine-3-carboxamide is sourced from PubChem (CID 155258908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).