1-[[3-acetyl-1-(2-hydroxy-2-methylpropanoyl)-2H-benzimidazol-5-yl]methyl]-3-chloro-4-[(2,4-difluorophenyl)methoxy]pyridin-2-one

C26H24ClF2N3O5 — CID 22050975

IUPAC1-[[3-acetyl-1-(2-hydroxy-2-methylpropanoyl)-2H-benzimidazol-5-yl]methyl]-3-chloro-4-[(2,4-difluorophenyl)methoxy]pyridin-2-one
SMILESCC(=O)N1CN(C(=O)C(C)(C)O)c2ccc(Cn3ccc(OCc4ccc(F)cc4F)c(Cl)c3=O)cc21
InChIInChI=1S/C26H24ClF2N3O5/c1-15(33)31-14-32(25(35)26(2,3)36)20-7-4-16(10-21(20)31)12-30-9-8-22(23(27)24(30)34)37-13-17-5-6-18(28)11-19(17)29/h4-11,36H,12-14H2,1-3H3
InChIKeyMENBLMWUTGJLJG-UHFFFAOYSA-N
MW531.94 g/mol
LogP3.84
Rot. Bonds6

About 1-[[3-acetyl-1-(2-hydroxy-2-methylpropanoyl)-2H-benzimidazol-5-yl]methyl]-3-chloro-4-[(2,4-difluorophenyl)methoxy]pyridin-2-one

1-[[3-acetyl-1-(2-hydroxy-2-methylpropanoyl)-2H-benzimidazol-5-yl]methyl]-3-chloro-4-[(2,4-difluorophenyl)methoxy]pyridin-2-one (PubChem CID 22050975) has the molecular formula C26H24ClF2N3O5 and a molecular weight of 531.94 g/mol. Its IUPAC name is 1-[[3-acetyl-1-(2-hydroxy-2-methylpropanoyl)-2H-benzimidazol-5-yl]methyl]-3-chloro-4-[(2,4-difluorophenyl)methoxy]pyridin-2-one.

Molecular Properties

Compound Name1-[[3-acetyl-1-(2-hydroxy-2-methylpropanoyl)-2H-benzimidazol-5-yl]methyl]-3-chloro-4-[(2,4-difluorophenyl)methoxy]pyridin-2-one
PubChem CID22050975
Molecular FormulaC26H24ClF2N3O5
Molecular Weight531.94 g/mol
Exact Mass531.14
IUPAC Name1-[[3-acetyl-1-(2-hydroxy-2-methylpropanoyl)-2H-benzimidazol-5-yl]methyl]-3-chloro-4-[(2,4-difluorophenyl)methoxy]pyridin-2-one
SMILESCC(=O)N1CN(C(=O)C(C)(C)O)c2ccc(Cn3ccc(OCc4ccc(F)cc4F)c(Cl)c3=O)cc21
InChIInChI=1S/C26H24ClF2N3O5/c1-15(33)31-14-32(25(35)26(2,3)36)20-7-4-16(10-21(20)31)12-30-9-8-22(23(27)24(30)34)37-13-17-5-6-18(28)11-19(17)29/h4-11,36H,12-14H2,1-3H3
InChIKeyMENBLMWUTGJLJG-UHFFFAOYSA-N
XLogP3.84
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.94
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[3-acetyl-1-(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]methyl]-3-chloro-4-[(2,4-difluorophenyl)methoxy]pyridin-2-one
CID 22050679
3-chloro-4-[(2,4-difluorophenyl)methoxy]-1-[[1-(3-hydroxy-3-methylbutanoyl)-3-(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]methyl]pyridin-2-one
CID 22051113
1-[[1,3-bis(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]methyl]-3-chloro-4-[(2,4-difluorophenyl)methoxy]pyridin-2-one
CID 22050670
3-chloro-4-[(2,4-difluorophenyl)methoxy]-1-[[3-(2-hydroxyacetyl)-1-methylsulfonyl-2H-benzimidazol-5-yl]methyl]pyridin-2-one
CID 22050109
5-[3-chloro-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1-pyridinyl]-3-(2-hydroxy-2-methylpropanoyl)-2H-benzimidazole-1-carboxamide
CID 22050230
3-[[3-acetyl-1-(2-hydroxyacetyl)-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one
CID 21089166
3-chloro-4-[(2,4-difluorophenyl)methoxy]-1-[3-(2-hydroxy-2-methylpropanoyl)-1-(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]-6-methylpyridin-2-one
CID 22050498
5-chloro-6-[(2,4-difluorophenyl)methoxy]-3-[[1-(3-hydroxy-3-methylbutanoyl)-3-(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]methyl]pyrimidin-4-one
CID 21089895
3-[[1,3-bis(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one
CID 21089106
3-[(1-acetyl-2,3-dihydroindol-5-yl)methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one
CID 21089120
5-chloro-6-[(2,4-difluorophenyl)methoxy]-3-[3-(2-hydroxyacetyl)-1-(2-hydroxy-2-methylpropanoyl)-2H-benzimidazol-5-yl]-2-methylpyrimidin-4-one
CID 21090001
5-[[3-chloro-4-[(2,4-difluorophenyl)methoxy]-2-oxo-1-pyridinyl]methyl]-3-[2-(methylamino)acetyl]-2-oxobenzimidazole-1-carboxamide
CID 22050567

Frequently Asked Questions

What is the IUPAC name of 1-[[3-acetyl-1-(2-hydroxy-2-methylpropanoyl)-2H-benzimidazol-5-yl]methyl]-3-chloro-4-[(2,4-difluorophenyl)methoxy]pyridin-2-one?
The IUPAC name of 1-[[3-acetyl-1-(2-hydroxy-2-methylpropanoyl)-2H-benzimidazol-5-yl]methyl]-3-chloro-4-[(2,4-difluorophenyl)methoxy]pyridin-2-one (CID 22050975) is 1-[[3-acetyl-1-(2-hydroxy-2-methylpropanoyl)-2H-benzimidazol-5-yl]methyl]-3-chloro-4-[(2,4-difluorophenyl)methoxy]pyridin-2-one.
What is the SMILES notation for 1-[[3-acetyl-1-(2-hydroxy-2-methylpropanoyl)-2H-benzimidazol-5-yl]methyl]-3-chloro-4-[(2,4-difluorophenyl)methoxy]pyridin-2-one?
The canonical SMILES for 1-[[3-acetyl-1-(2-hydroxy-2-methylpropanoyl)-2H-benzimidazol-5-yl]methyl]-3-chloro-4-[(2,4-difluorophenyl)methoxy]pyridin-2-one is CC(=O)N1CN(C(=O)C(C)(C)O)c2ccc(Cn3ccc(OCc4ccc(F)cc4F)c(Cl)c3=O)cc21.
What is the InChIKey of 1-[[3-acetyl-1-(2-hydroxy-2-methylpropanoyl)-2H-benzimidazol-5-yl]methyl]-3-chloro-4-[(2,4-difluorophenyl)methoxy]pyridin-2-one?
The InChIKey is MENBLMWUTGJLJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF2N3O5/c1-15(33)31-14-32(25(35)26(2,3)36)20-7-4-16(10-21(20)31)12-30-9-8-22(23(27)24(30)34)37-13-17-5-6-18(28)11-19(17)29/h4-11,36H,12-14H2,1-3H3.
What are the key properties of 1-[[3-acetyl-1-(2-hydroxy-2-methylpropanoyl)-2H-benzimidazol-5-yl]methyl]-3-chloro-4-[(2,4-difluorophenyl)methoxy]pyridin-2-one?
1-[[3-acetyl-1-(2-hydroxy-2-methylpropanoyl)-2H-benzimidazol-5-yl]methyl]-3-chloro-4-[(2,4-difluorophenyl)methoxy]pyridin-2-one has a molecular weight of 531.94 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-acetyl-1-(2-hydroxy-2-methylpropanoyl)-2H-benzimidazol-5-yl]methyl]-3-chloro-4-[(2,4-difluorophenyl)methoxy]pyridin-2-one is sourced from PubChem (CID 22050975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).