2-[4-(6-acetyl-3-chloro-2-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-cyclobutyl-N-(4-formylphenyl)propanamide

C28H26ClFN2O5 — CID 142296000

About 2-[4-(6-acetyl-3-chloro-2-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-cyclobutyl-N-(4-formylphenyl)propanamide

2-[4-(6-acetyl-3-chloro-2-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-cyclobutyl-N-(4-formylphenyl)propanamide (PubChem CID 142296000) has the molecular formula C28H26ClFN2O5 and a molecular weight of 524.98 g/mol. Its IUPAC name is 2-[4-(6-acetyl-3-chloro-2-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-cyclobutyl-N-(4-formylphenyl)propanamide.

Molecular Properties

• Compound Name: 2-[4-(6-acetyl-3-chloro-2-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-cyclobutyl-N-(4-formylphenyl)propanamide
• PubChem CID: 142296000
• Molecular Formula: C28H26ClFN2O5
• Molecular Weight: 524.98 g/mol
• Exact Mass: 524.15
• IUPAC Name: 2-[4-(6-acetyl-3-chloro-2-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-cyclobutyl-N-(4-formylphenyl)propanamide
• SMILES: COc1cn(C(CC2CCC2)C(=O)Nc2ccc(C=O)cc2)c(=O)cc1-c1c(C(C)=O)ccc(Cl)c1F
• InChI: InChI=1S/C28H26ClFN2O5/c1-16(34)20-10-11-22(29)27(30)26(20)21-13-25(35)32(14-24(21)37-2)23(12-17-4-3-5-17)28(36)31-19-8-6-18(15-33)7-9-19/h6-11,13-15,17,23H,3-5,12H2,1-2H3,(H,31,36)
• InChIKey: GDGSYBOZFATQQQ-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 94.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.98
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
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 2-[4-(6-acetyl-3-chloro-2-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-cyclobutyl-N-(4-formylphenyl)propanamide?

The IUPAC name of 2-[4-(6-acetyl-3-chloro-2-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-cyclobutyl-N-(4-formylphenyl)propanamide (CID 142296000) is 2-[4-(6-acetyl-3-chloro-2-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-cyclobutyl-N-(4-formylphenyl)propanamide.

What is the SMILES notation for 2-[4-(6-acetyl-3-chloro-2-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-cyclobutyl-N-(4-formylphenyl)propanamide?

The canonical SMILES for 2-[4-(6-acetyl-3-chloro-2-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-cyclobutyl-N-(4-formylphenyl)propanamide is COc1cn(C(CC2CCC2)C(=O)Nc2ccc(C=O)cc2)c(=O)cc1-c1c(C(C)=O)ccc(Cl)c1F.

What is the InChIKey of 2-[4-(6-acetyl-3-chloro-2-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-cyclobutyl-N-(4-formylphenyl)propanamide?

The InChIKey is GDGSYBOZFATQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClFN2O5/c1-16(34)20-10-11-22(29)27(30)26(20)21-13-25(35)32(14-24(21)37-2)23(12-17-4-3-5-17)28(36)31-19-8-6-18(15-33)7-9-19/h6-11,13-15,17,23H,3-5,12H2,1-2H3,(H,31,36).

What are the key properties of 2-[4-(6-acetyl-3-chloro-2-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-cyclobutyl-N-(4-formylphenyl)propanamide?

2-[4-(6-acetyl-3-chloro-2-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-cyclobutyl-N-(4-formylphenyl)propanamide has a molecular weight of 524.98 g/mol, XLogP of 5.70, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(6-acetyl-3-chloro-2-fluorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-cyclobutyl-N-(4-formylphenyl)propanamide is sourced from PubChem (CID 142296000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).