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

C23H17ClF2N4O5 — CID 91560949

IUPAC3-acetyl-6-[[2-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-pyridinyl]methyl]-2-oxobenzimidazole-1-carboxamide
SMILESCC(=O)n1c(=O)n(C(N)=O)c2cc(Cn3c(Cl)cc(OCc4ccc(F)cc4F)cc3=O)ccc21
InChIInChI=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)
InChIKeyOSKSRJDBDDEHIE-UHFFFAOYSA-N
MW502.86 g/mol
LogP3.11
Rot. Bonds5

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 Name3-acetyl-6-[[2-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-pyridinyl]methyl]-2-oxobenzimidazole-1-carboxamide
PubChem CID91560949
Molecular FormulaC23H17ClF2N4O5
Molecular Weight502.86 g/mol
Exact Mass502.09
IUPAC Name3-acetyl-6-[[2-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-pyridinyl]methyl]-2-oxobenzimidazole-1-carboxamide
SMILESCC(=O)n1c(=O)n(C(N)=O)c2cc(Cn3c(Cl)cc(OCc4ccc(F)cc4F)cc3=O)ccc21
InChIInChI=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)
InChIKeyOSKSRJDBDDEHIE-UHFFFAOYSA-N
XLogP3.11
TPSA118.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.86
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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).