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2-[[2,5-difluoro-4-[3-fluoro-6-[(6-methyl-3-pyridinyl)methoxy]-2-pyridinyl]phenyl]methyl]-7-fluoro-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

C31H24F4N4O4 — CID 156731526

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[[2,5-difluoro-4-[3-fluoro-6-[(6-methyl-3-pyridinyl)methoxy]-2-pyridinyl]phenyl]methyl]-7-fluoro-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
SMILESCc1ccc(COc2ccc(F)c(-c3cc(F)c(Cc4nc5c(F)cc(C(=O)O)cc5n4CC4CCO4)cc3F)n2)cn1
InChIInChI=1S/C31H24F4N4O4/c1-16-2-3-17(13-36-16)15-43-28-5-4-22(32)29(38-28)21-12-23(33)18(8-24(21)34)11-27-37-30-25(35)9-19(31(40)41)10-26(30)39(27)14-20-6-7-42-20/h2-5,8-10,12-13,20H,6-7,11,14-15H2,1H3,(H,40,41)
InChIKeyUPJWEILNVGGTDK-UHFFFAOYSA-N
MW592.55 g/mol
LogP6.02
Rot. Bonds9

About 2-[[2,5-difluoro-4-[3-fluoro-6-[(6-methyl-3-pyridinyl)methoxy]-2-pyridinyl]phenyl]methyl]-7-fluoro-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

2-[[2,5-difluoro-4-[3-fluoro-6-[(6-methyl-3-pyridinyl)methoxy]-2-pyridinyl]phenyl]methyl]-7-fluoro-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (PubChem CID 156731526) has the molecular formula C31H24F4N4O4 and a molecular weight of 592.55 g/mol. Its IUPAC name is 2-[[2,5-difluoro-4-[3-fluoro-6-[(6-methyl-3-pyridinyl)methoxy]-2-pyridinyl]phenyl]methyl]-7-fluoro-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[2,5-difluoro-4-[3-fluoro-6-[(6-methyl-3-pyridinyl)methoxy]-2-pyridinyl]phenyl]methyl]-7-fluoro-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
PubChem CID156731526
Molecular FormulaC31H24F4N4O4
Molecular Weight592.55 g/mol
Exact Mass592.17
IUPAC Name2-[[2,5-difluoro-4-[3-fluoro-6-[(6-methyl-3-pyridinyl)methoxy]-2-pyridinyl]phenyl]methyl]-7-fluoro-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
SMILESCc1ccc(COc2ccc(F)c(-c3cc(F)c(Cc4nc5c(F)cc(C(=O)O)cc5n4CC4CCO4)cc3F)n2)cn1
InChIInChI=1S/C31H24F4N4O4/c1-16-2-3-17(13-36-16)15-43-28-5-4-22(32)29(38-28)21-12-23(33)18(8-24(21)34)11-27-37-30-25(35)9-19(31(40)41)10-26(30)39(27)14-20-6-7-42-20/h2-5,8-10,12-13,20H,6-7,11,14-15H2,1H3,(H,40,41)
InChIKeyUPJWEILNVGGTDK-UHFFFAOYSA-N
XLogP6.02
TPSA99.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.55
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[2,5-difluoro-4-[3-fluoro-6-[(6-methyl-3-pyridinyl)methoxy]-2-pyridinyl]phenyl]methyl]-7-fluoro-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2,5-difluoro-4-[3-fluoro-6-[(6-methyl-3-pyridinyl)methoxy]-2-pyridinyl]phenyl]methyl]-7-fluoro-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[2,5-difluoro-4-[3-fluoro-6-[(6-methyl-3-pyridinyl)methoxy]-2-pyridinyl]phenyl]methyl]-7-fluoro-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (CID 156731526) is 2-[[2,5-difluoro-4-[3-fluoro-6-[(6-methyl-3-pyridinyl)methoxy]-2-pyridinyl]phenyl]methyl]-7-fluoro-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[2,5-difluoro-4-[3-fluoro-6-[(6-methyl-3-pyridinyl)methoxy]-2-pyridinyl]phenyl]methyl]-7-fluoro-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[2,5-difluoro-4-[3-fluoro-6-[(6-methyl-3-pyridinyl)methoxy]-2-pyridinyl]phenyl]methyl]-7-fluoro-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is Cc1ccc(COc2ccc(F)c(-c3cc(F)c(Cc4nc5c(F)cc(C(=O)O)cc5n4CC4CCO4)cc3F)n2)cn1.
What is the InChIKey of 2-[[2,5-difluoro-4-[3-fluoro-6-[(6-methyl-3-pyridinyl)methoxy]-2-pyridinyl]phenyl]methyl]-7-fluoro-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?
The InChIKey is UPJWEILNVGGTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24F4N4O4/c1-16-2-3-17(13-36-16)15-43-28-5-4-22(32)29(38-28)21-12-23(33)18(8-24(21)34)11-27-37-30-25(35)9-19(31(40)41)10-26(30)39(27)14-20-6-7-42-20/h2-5,8-10,12-13,20H,6-7,11,14-15H2,1H3,(H,40,41).
What are the key properties of 2-[[2,5-difluoro-4-[3-fluoro-6-[(6-methyl-3-pyridinyl)methoxy]-2-pyridinyl]phenyl]methyl]-7-fluoro-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?
2-[[2,5-difluoro-4-[3-fluoro-6-[(6-methyl-3-pyridinyl)methoxy]-2-pyridinyl]phenyl]methyl]-7-fluoro-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid has a molecular weight of 592.55 g/mol, XLogP of 6.02, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,5-difluoro-4-[3-fluoro-6-[(6-methyl-3-pyridinyl)methoxy]-2-pyridinyl]phenyl]methyl]-7-fluoro-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 156731526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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