3-acetyl-6-[[2-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-pyridinyl]methyl]-2-oxobenzimidazole-1-carboxamide

C23H17ClF2N4O5 — CID 91560949

About 3-acetyl-6-[[2-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-pyridinyl]methyl]-2-oxobenzimidazole-1-carboxamide

3-acetyl-6-[[2-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-pyridinyl]methyl]-2-oxobenzimidazole-1-carboxamide (PubChem CID 91560949) has the molecular formula C23H17ClF2N4O5 and a molecular weight of 502.86 g/mol. Its IUPAC name is 3-acetyl-6-[[2-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-pyridinyl]methyl]-2-oxobenzimidazole-1-carboxamide.

Molecular Properties

• Compound Name: 3-acetyl-6-[[2-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-pyridinyl]methyl]-2-oxobenzimidazole-1-carboxamide
• PubChem CID: 91560949
• Molecular Formula: C23H17ClF2N4O5
• Molecular Weight: 502.86 g/mol
• Exact Mass: 502.09
• IUPAC Name: 3-acetyl-6-[[2-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-pyridinyl]methyl]-2-oxobenzimidazole-1-carboxamide
• SMILES: CC(=O)n1c(=O)n(C(N)=O)c2cc(Cn3c(Cl)cc(OCc4ccc(F)cc4F)cc3=O)ccc21
• InChI: InChI=1S/C23H17ClF2N4O5/c1-12(31)29-18-5-2-13(6-19(18)30(22(27)33)23(29)34)10-28-20(24)8-16(9-21(28)32)35-11-14-3-4-15(25)7-17(14)26/h2-9H,10-11H2,1H3,(H2,27,33)
• InChIKey: OSKSRJDBDDEHIE-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 118.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.86
LogP ≤ 5	3.11
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 3-acetyl-6-[[2-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-pyridinyl]methyl]-2-oxobenzimidazole-1-carboxamide?

The IUPAC name of 3-acetyl-6-[[2-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-pyridinyl]methyl]-2-oxobenzimidazole-1-carboxamide (CID 91560949) is 3-acetyl-6-[[2-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-pyridinyl]methyl]-2-oxobenzimidazole-1-carboxamide.

What is the SMILES notation for 3-acetyl-6-[[2-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-pyridinyl]methyl]-2-oxobenzimidazole-1-carboxamide?

The canonical SMILES for 3-acetyl-6-[[2-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-pyridinyl]methyl]-2-oxobenzimidazole-1-carboxamide is CC(=O)n1c(=O)n(C(N)=O)c2cc(Cn3c(Cl)cc(OCc4ccc(F)cc4F)cc3=O)ccc21.

What is the InChIKey of 3-acetyl-6-[[2-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-pyridinyl]methyl]-2-oxobenzimidazole-1-carboxamide?

The InChIKey is OSKSRJDBDDEHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF2N4O5/c1-12(31)29-18-5-2-13(6-19(18)30(22(27)33)23(29)34)10-28-20(24)8-16(9-21(28)32)35-11-14-3-4-15(25)7-17(14)26/h2-9H,10-11H2,1H3,(H2,27,33).

What are the key properties of 3-acetyl-6-[[2-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-pyridinyl]methyl]-2-oxobenzimidazole-1-carboxamide?

3-acetyl-6-[[2-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-pyridinyl]methyl]-2-oxobenzimidazole-1-carboxamide has a molecular weight of 502.86 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-acetyl-6-[[2-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-pyridinyl]methyl]-2-oxobenzimidazole-1-carboxamide is sourced from PubChem (CID 91560949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).