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

C23H20ClF2N3O6S — CID 22050109

IUPAC3-chloro-4-[(2,4-difluorophenyl)methoxy]-1-[[3-(2-hydroxyacetyl)-1-methylsulfonyl-2H-benzimidazol-5-yl]methyl]pyridin-2-one
SMILESCS(=O)(=O)N1CN(C(=O)CO)c2cc(Cn3ccc(OCc4ccc(F)cc4F)c(Cl)c3=O)ccc21
InChIInChI=1S/C23H20ClF2N3O6S/c1-36(33,34)29-13-28(21(31)11-30)19-8-14(2-5-18(19)29)10-27-7-6-20(22(24)23(27)32)35-12-15-3-4-16(25)9-17(15)26/h2-9,30H,10-13H2,1H3
InChIKeyDVOWRRHRRGSTAB-UHFFFAOYSA-N
MW539.94 g/mol
LogP2.47
Rot. Bonds7

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

3-chloro-4-[(2,4-difluorophenyl)methoxy]-1-[[3-(2-hydroxyacetyl)-1-methylsulfonyl-2H-benzimidazol-5-yl]methyl]pyridin-2-one (PubChem CID 22050109) has the molecular formula C23H20ClF2N3O6S and a molecular weight of 539.94 g/mol. Its IUPAC name is 3-chloro-4-[(2,4-difluorophenyl)methoxy]-1-[[3-(2-hydroxyacetyl)-1-methylsulfonyl-2H-benzimidazol-5-yl]methyl]pyridin-2-one.

Molecular Properties

Compound Name3-chloro-4-[(2,4-difluorophenyl)methoxy]-1-[[3-(2-hydroxyacetyl)-1-methylsulfonyl-2H-benzimidazol-5-yl]methyl]pyridin-2-one
PubChem CID22050109
Molecular FormulaC23H20ClF2N3O6S
Molecular Weight539.94 g/mol
Exact Mass539.07
IUPAC Name3-chloro-4-[(2,4-difluorophenyl)methoxy]-1-[[3-(2-hydroxyacetyl)-1-methylsulfonyl-2H-benzimidazol-5-yl]methyl]pyridin-2-one
SMILESCS(=O)(=O)N1CN(C(=O)CO)c2cc(Cn3ccc(OCc4ccc(F)cc4F)c(Cl)c3=O)ccc21
InChIInChI=1S/C23H20ClF2N3O6S/c1-36(33,34)29-13-28(21(31)11-30)19-8-14(2-5-18(19)29)10-27-7-6-20(22(24)23(27)32)35-12-15-3-4-16(25)9-17(15)26/h2-9,30H,10-13H2,1H3
InChIKeyDVOWRRHRRGSTAB-UHFFFAOYSA-N
XLogP2.47
TPSA109.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.94
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[[1,3-bis(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]methyl]-3-chloro-4-[(2,4-difluorophenyl)methoxy]pyridin-2-one
CID 22050670
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-[[3-acetyl-1-(2-hydroxy-2-methylpropanoyl)-2H-benzimidazol-5-yl]methyl]-3-chloro-4-[(2,4-difluorophenyl)methoxy]pyridin-2-one
CID 22050975
3-[[3-acetyl-1-(2-hydroxyacetyl)-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one
CID 21089166
3-[[1,3-bis(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one
CID 21089106
5-[[3-chloro-4-[(2,4-difluorophenyl)methoxy]-2-oxo-1-pyridinyl]methyl]-3-[2-(methylamino)acetyl]-2-oxobenzimidazole-1-carboxamide
CID 22050567
6-[[3-chloro-4-[(2,4-difluorophenyl)methoxy]-2-oxo-1-pyridinyl]methyl]-3-[2-(methylamino)acetyl]-2-oxobenzimidazole-1-carboxamide
CID 22050646
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
4-[[3-bromo-4-[(2,4-difluorophenyl)methoxy]-2-oxo-1-pyridinyl]methyl]benzamide
CID 11419523
3-[(1-acetyl-2,3-dihydroindol-5-yl)methyl]-5-chloro-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one
CID 21089120
5-[[5-chloro-4-[(2,4-difluorophenyl)methoxy]-6-oxopyrimidin-1-yl]methyl]-1,3-bis(methylsulfonyl)benzimidazol-2-one
CID 21089495

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2,4-difluorophenyl)methoxy]-1-[[3-(2-hydroxyacetyl)-1-methylsulfonyl-2H-benzimidazol-5-yl]methyl]pyridin-2-one?
The IUPAC name of 3-chloro-4-[(2,4-difluorophenyl)methoxy]-1-[[3-(2-hydroxyacetyl)-1-methylsulfonyl-2H-benzimidazol-5-yl]methyl]pyridin-2-one (CID 22050109) is 3-chloro-4-[(2,4-difluorophenyl)methoxy]-1-[[3-(2-hydroxyacetyl)-1-methylsulfonyl-2H-benzimidazol-5-yl]methyl]pyridin-2-one.
What is the SMILES notation for 3-chloro-4-[(2,4-difluorophenyl)methoxy]-1-[[3-(2-hydroxyacetyl)-1-methylsulfonyl-2H-benzimidazol-5-yl]methyl]pyridin-2-one?
The canonical SMILES for 3-chloro-4-[(2,4-difluorophenyl)methoxy]-1-[[3-(2-hydroxyacetyl)-1-methylsulfonyl-2H-benzimidazol-5-yl]methyl]pyridin-2-one is CS(=O)(=O)N1CN(C(=O)CO)c2cc(Cn3ccc(OCc4ccc(F)cc4F)c(Cl)c3=O)ccc21.
What is the InChIKey of 3-chloro-4-[(2,4-difluorophenyl)methoxy]-1-[[3-(2-hydroxyacetyl)-1-methylsulfonyl-2H-benzimidazol-5-yl]methyl]pyridin-2-one?
The InChIKey is DVOWRRHRRGSTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF2N3O6S/c1-36(33,34)29-13-28(21(31)11-30)19-8-14(2-5-18(19)29)10-27-7-6-20(22(24)23(27)32)35-12-15-3-4-16(25)9-17(15)26/h2-9,30H,10-13H2,1H3.
What are the key properties of 3-chloro-4-[(2,4-difluorophenyl)methoxy]-1-[[3-(2-hydroxyacetyl)-1-methylsulfonyl-2H-benzimidazol-5-yl]methyl]pyridin-2-one?
3-chloro-4-[(2,4-difluorophenyl)methoxy]-1-[[3-(2-hydroxyacetyl)-1-methylsulfonyl-2H-benzimidazol-5-yl]methyl]pyridin-2-one has a molecular weight of 539.94 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(2,4-difluorophenyl)methoxy]-1-[[3-(2-hydroxyacetyl)-1-methylsulfonyl-2H-benzimidazol-5-yl]methyl]pyridin-2-one is sourced from PubChem (CID 22050109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).