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

C31H25F3N4O4 — CID 170070567

About 2-[[2,5-difluoro-4-[2-[(2-fluoro-4-methylphenyl)methoxy]pyrimidin-4-yl]phenyl]methyl]-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]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 170070567) has the molecular formula C31H25F3N4O4 and a molecular weight of 574.56 g/mol. Its IUPAC name is 2-[[2,5-difluoro-4-[2-[(2-fluoro-4-methylphenyl)methoxy]pyrimidin-4-yl]phenyl]methyl]-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]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 170070567
• Molecular Formula: C31H25F3N4O4
• Molecular Weight: 574.56 g/mol
• Exact Mass: 574.18
• IUPAC Name: 2-[[2,5-difluoro-4-[2-[(2-fluoro-4-methylphenyl)methoxy]pyrimidin-4-yl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: Cc1ccc(COc2nccc(-c3cc(F)c(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)cc3F)n2)c(F)c1
• InChI: InChI=1S/C31H25F3N4O4/c1-17-2-3-19(23(32)10-17)16-42-31-35-8-6-26(37-31)22-14-24(33)20(11-25(22)34)13-29-36-27-5-4-18(30(39)40)12-28(27)38(29)15-21-7-9-41-21/h2-6,8,10-12,14,21H,7,9,13,15-16H2,1H3,(H,39,40)/t21-/m0/s1
• InChIKey: DFYTZPUMVCQBMJ-NRFANRHFSA-N
• XLogP: 5.88
• TPSA: 99.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.56
LogP ≤ 5	5.88
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]-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]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 170070567) is 2-[[2,5-difluoro-4-[2-[(2-fluoro-4-methylphenyl)methoxy]pyrimidin-4-yl]phenyl]methyl]-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]-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]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is Cc1ccc(COc2nccc(-c3cc(F)c(Cc4nc5ccc(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]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The InChIKey is DFYTZPUMVCQBMJ-NRFANRHFSA-N. The full InChI is InChI=1S/C31H25F3N4O4/c1-17-2-3-19(23(32)10-17)16-42-31-35-8-6-26(37-31)22-14-24(33)20(11-25(22)34)13-29-36-27-5-4-18(30(39)40)12-28(27)38(29)15-21-7-9-41-21/h2-6,8,10-12,14,21H,7,9,13,15-16H2,1H3,(H,39,40)/t21-/m0/s1.

What are the key properties of 2-[[2,5-difluoro-4-[2-[(2-fluoro-4-methylphenyl)methoxy]pyrimidin-4-yl]phenyl]methyl]-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]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 574.56 g/mol, XLogP of 5.88, 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]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 170070567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).