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

C26H24ClF2N3O6 — CID 22050670

IUPAC1-[[1,3-bis(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]methyl]-3-chloro-4-[(2,4-difluorophenyl)methoxy]pyridin-2-one
SMILESO=C(CCO)N1CN(C(=O)CCO)c2cc(Cn3ccc(OCc4ccc(F)cc4F)c(Cl)c3=O)ccc21
InChIInChI=1S/C26H24ClF2N3O6/c27-25-22(38-14-17-2-3-18(28)12-19(17)29)5-8-30(26(25)37)13-16-1-4-20-21(11-16)32(24(36)7-10-34)15-31(20)23(35)6-9-33/h1-5,8,11-12,33-34H,6-7,9-10,13-15H2
InChIKeyYHSAHWVJBXMBJO-UHFFFAOYSA-N
MW547.94 g/mol
LogP2.81
Rot. Bonds9

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

1-[[1,3-bis(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]methyl]-3-chloro-4-[(2,4-difluorophenyl)methoxy]pyridin-2-one (PubChem CID 22050670) has the molecular formula C26H24ClF2N3O6 and a molecular weight of 547.94 g/mol. Its IUPAC name is 1-[[1,3-bis(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]methyl]-3-chloro-4-[(2,4-difluorophenyl)methoxy]pyridin-2-one.

Molecular Properties

Compound Name1-[[1,3-bis(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]methyl]-3-chloro-4-[(2,4-difluorophenyl)methoxy]pyridin-2-one
PubChem CID22050670
Molecular FormulaC26H24ClF2N3O6
Molecular Weight547.94 g/mol
Exact Mass547.13
IUPAC Name1-[[1,3-bis(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]methyl]-3-chloro-4-[(2,4-difluorophenyl)methoxy]pyridin-2-one
SMILESO=C(CCO)N1CN(C(=O)CCO)c2cc(Cn3ccc(OCc4ccc(F)cc4F)c(Cl)c3=O)ccc21
InChIInChI=1S/C26H24ClF2N3O6/c27-25-22(38-14-17-2-3-18(28)12-19(17)29)5-8-30(26(25)37)13-16-1-4-20-21(11-16)32(24(36)7-10-34)15-31(20)23(35)6-9-33/h1-5,8,11-12,33-34H,6-7,9-10,13-15H2
InChIKeyYHSAHWVJBXMBJO-UHFFFAOYSA-N
XLogP2.81
TPSA112.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.94
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[1,3-bis(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]methyl]-3-chloro-4-[(2,4-difluorophenyl)methoxy]pyridin-2-one?
The IUPAC name of 1-[[1,3-bis(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]methyl]-3-chloro-4-[(2,4-difluorophenyl)methoxy]pyridin-2-one (CID 22050670) is 1-[[1,3-bis(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]methyl]-3-chloro-4-[(2,4-difluorophenyl)methoxy]pyridin-2-one.
What is the SMILES notation for 1-[[1,3-bis(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]methyl]-3-chloro-4-[(2,4-difluorophenyl)methoxy]pyridin-2-one?
The canonical SMILES for 1-[[1,3-bis(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]methyl]-3-chloro-4-[(2,4-difluorophenyl)methoxy]pyridin-2-one is O=C(CCO)N1CN(C(=O)CCO)c2cc(Cn3ccc(OCc4ccc(F)cc4F)c(Cl)c3=O)ccc21.
What is the InChIKey of 1-[[1,3-bis(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]methyl]-3-chloro-4-[(2,4-difluorophenyl)methoxy]pyridin-2-one?
The InChIKey is YHSAHWVJBXMBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF2N3O6/c27-25-22(38-14-17-2-3-18(28)12-19(17)29)5-8-30(26(25)37)13-16-1-4-20-21(11-16)32(24(36)7-10-34)15-31(20)23(35)6-9-33/h1-5,8,11-12,33-34H,6-7,9-10,13-15H2.
What are the key properties of 1-[[1,3-bis(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]methyl]-3-chloro-4-[(2,4-difluorophenyl)methoxy]pyridin-2-one?
1-[[1,3-bis(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]methyl]-3-chloro-4-[(2,4-difluorophenyl)methoxy]pyridin-2-one has a molecular weight of 547.94 g/mol, XLogP of 2.81, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1,3-bis(3-hydroxypropanoyl)-2H-benzimidazol-5-yl]methyl]-3-chloro-4-[(2,4-difluorophenyl)methoxy]pyridin-2-one is sourced from PubChem (CID 22050670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).