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

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 Name: 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
• Molecular Formula: C31H24F4N4O4
• Molecular Weight: 592.55 g/mol
• Exact Mass: 592.17
• IUPAC Name: 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
• SMILES: Cc1ccc(COc2ccc(F)c(-c3cc(F)c(Cc4nc5c(F)cc(C(=O)O)cc5n4CC4CCO4)cc3F)n2)cn1
• InChI: 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)
• InChIKey: UPJWEILNVGGTDK-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 99.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.55
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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).