2-[[2,5-difluoro-4-[2-[(2-fluoro-4-methylphenyl)methoxy]pyrimidin-4-yl]phenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C31H24F4N4O4 — CID 170070598

About 2-[[2,5-difluoro-4-[2-[(2-fluoro-4-methylphenyl)methoxy]pyrimidin-4-yl]phenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[2,5-difluoro-4-[2-[(2-fluoro-4-methylphenyl)methoxy]pyrimidin-4-yl]phenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 170070598) has the molecular formula C31H24F4N4O4 and a molecular weight of 592.55 g/mol. Its IUPAC name is 2-[[2,5-difluoro-4-[2-[(2-fluoro-4-methylphenyl)methoxy]pyrimidin-4-yl]phenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[2,5-difluoro-4-[2-[(2-fluoro-4-methylphenyl)methoxy]pyrimidin-4-yl]phenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 170070598
• Molecular Formula: C31H24F4N4O4
• Molecular Weight: 592.55 g/mol
• Exact Mass: 592.17
• IUPAC Name: 2-[[2,5-difluoro-4-[2-[(2-fluoro-4-methylphenyl)methoxy]pyrimidin-4-yl]phenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: Cc1ccc(COc2nccc(-c3cc(F)c(Cc4nc5c(F)cc(C(=O)O)cc5n4C[C@@H]4CCO4)cc3F)n2)c(F)c1
• InChI: InChI=1S/C31H24F4N4O4/c1-16-2-3-17(22(32)8-16)15-43-31-36-6-4-26(37-31)21-13-23(33)18(9-24(21)34)12-28-38-29-25(35)10-19(30(40)41)11-27(29)39(28)14-20-5-7-42-20/h2-4,6,8-11,13,20H,5,7,12,14-15H2,1H3,(H,40,41)/t20-/m0/s1
• InChIKey: OQGGUOPOPQRULK-FQEVSTJZSA-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-[2-[(2-fluoro-4-methylphenyl)methoxy]pyrimidin-4-yl]phenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[2,5-difluoro-4-[2-[(2-fluoro-4-methylphenyl)methoxy]pyrimidin-4-yl]phenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 170070598) is 2-[[2,5-difluoro-4-[2-[(2-fluoro-4-methylphenyl)methoxy]pyrimidin-4-yl]phenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[2,5-difluoro-4-[2-[(2-fluoro-4-methylphenyl)methoxy]pyrimidin-4-yl]phenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[2,5-difluoro-4-[2-[(2-fluoro-4-methylphenyl)methoxy]pyrimidin-4-yl]phenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is Cc1ccc(COc2nccc(-c3cc(F)c(Cc4nc5c(F)cc(C(=O)O)cc5n4C[C@@H]4CCO4)cc3F)n2)c(F)c1.

What is the InChIKey of 2-[[2,5-difluoro-4-[2-[(2-fluoro-4-methylphenyl)methoxy]pyrimidin-4-yl]phenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The InChIKey is OQGGUOPOPQRULK-FQEVSTJZSA-N. The full InChI is InChI=1S/C31H24F4N4O4/c1-16-2-3-17(22(32)8-16)15-43-31-36-6-4-26(37-31)21-13-23(33)18(9-24(21)34)12-28-38-29-25(35)10-19(30(40)41)11-27(29)39(28)14-20-5-7-42-20/h2-4,6,8-11,13,20H,5,7,12,14-15H2,1H3,(H,40,41)/t20-/m0/s1.

What are the key properties of 2-[[2,5-difluoro-4-[2-[(2-fluoro-4-methylphenyl)methoxy]pyrimidin-4-yl]phenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

2-[[2,5-difluoro-4-[2-[(2-fluoro-4-methylphenyl)methoxy]pyrimidin-4-yl]phenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]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-[2-[(2-fluoro-4-methylphenyl)methoxy]pyrimidin-4-yl]phenyl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 170070598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).