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

C25H22ClF2N3O5 — CID 22050679

IUPAC1-[[3-acetyl-1-(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]methyl]-3-chloro-4-[(2,4-difluorophenyl)methoxy]pyridin-2-one
SMILESCC(=O)N1CN(C(=O)CCO)c2ccc(Cn3ccc(OCc4ccc(F)cc4F)c(Cl)c3=O)cc21
InChIInChI=1S/C25H22ClF2N3O5/c1-15(33)30-14-31(23(34)7-9-32)20-5-2-16(10-21(20)30)12-29-8-6-22(24(26)25(29)35)36-13-17-3-4-18(27)11-19(17)28/h2-6,8,10-11,32H,7,9,12-14H2,1H3
InChIKeyGVTRVZJNBYCZSU-UHFFFAOYSA-N
MW517.92 g/mol
LogP3.45
Rot. Bonds7

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

1-[[3-acetyl-1-(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]methyl]-3-chloro-4-[(2,4-difluorophenyl)methoxy]pyridin-2-one (PubChem CID 22050679) has the molecular formula C25H22ClF2N3O5 and a molecular weight of 517.92 g/mol. Its IUPAC name is 1-[[3-acetyl-1-(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]methyl]-3-chloro-4-[(2,4-difluorophenyl)methoxy]pyridin-2-one.

Molecular Properties

Compound Name1-[[3-acetyl-1-(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]methyl]-3-chloro-4-[(2,4-difluorophenyl)methoxy]pyridin-2-one
PubChem CID22050679
Molecular FormulaC25H22ClF2N3O5
Molecular Weight517.92 g/mol
Exact Mass517.12
IUPAC Name1-[[3-acetyl-1-(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]methyl]-3-chloro-4-[(2,4-difluorophenyl)methoxy]pyridin-2-one
SMILESCC(=O)N1CN(C(=O)CCO)c2ccc(Cn3ccc(OCc4ccc(F)cc4F)c(Cl)c3=O)cc21
InChIInChI=1S/C25H22ClF2N3O5/c1-15(33)30-14-31(23(34)7-9-32)20-5-2-16(10-21(20)30)12-29-8-6-22(24(26)25(29)35)36-13-17-3-4-18(27)11-19(17)28/h2-6,8,10-11,32H,7,9,12-14H2,1H3
InChIKeyGVTRVZJNBYCZSU-UHFFFAOYSA-N
XLogP3.45
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.92
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-acetyl-1-(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]methyl]-3-chloro-4-[(2,4-difluorophenyl)methoxy]pyridin-2-one?
The IUPAC name of 1-[[3-acetyl-1-(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]methyl]-3-chloro-4-[(2,4-difluorophenyl)methoxy]pyridin-2-one (CID 22050679) is 1-[[3-acetyl-1-(3-hydroxypropanoyl)-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-(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]methyl]-3-chloro-4-[(2,4-difluorophenyl)methoxy]pyridin-2-one?
The canonical SMILES for 1-[[3-acetyl-1-(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]methyl]-3-chloro-4-[(2,4-difluorophenyl)methoxy]pyridin-2-one is CC(=O)N1CN(C(=O)CCO)c2ccc(Cn3ccc(OCc4ccc(F)cc4F)c(Cl)c3=O)cc21.
What is the InChIKey of 1-[[3-acetyl-1-(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]methyl]-3-chloro-4-[(2,4-difluorophenyl)methoxy]pyridin-2-one?
The InChIKey is GVTRVZJNBYCZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF2N3O5/c1-15(33)30-14-31(23(34)7-9-32)20-5-2-16(10-21(20)30)12-29-8-6-22(24(26)25(29)35)36-13-17-3-4-18(27)11-19(17)28/h2-6,8,10-11,32H,7,9,12-14H2,1H3.
What are the key properties of 1-[[3-acetyl-1-(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]methyl]-3-chloro-4-[(2,4-difluorophenyl)methoxy]pyridin-2-one?
1-[[3-acetyl-1-(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]methyl]-3-chloro-4-[(2,4-difluorophenyl)methoxy]pyridin-2-one has a molecular weight of 517.92 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-acetyl-1-(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]methyl]-3-chloro-4-[(2,4-difluorophenyl)methoxy]pyridin-2-one is sourced from PubChem (CID 22050679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).