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

C31H25F3N4O4 — CID 170083075

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

7-fluoro-2-[[4-[5-fluoro-2-[(2-fluoro-4-methylphenyl)methoxy]pyrimidin-4-yl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 170083075) has the molecular formula C31H25F3N4O4 and a molecular weight of 574.56 g/mol. Its IUPAC name is 7-fluoro-2-[[4-[5-fluoro-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: 7-fluoro-2-[[4-[5-fluoro-2-[(2-fluoro-4-methylphenyl)methoxy]pyrimidin-4-yl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 170083075
• Molecular Formula: C31H25F3N4O4
• Molecular Weight: 574.56 g/mol
• Exact Mass: 574.18
• IUPAC Name: 7-fluoro-2-[[4-[5-fluoro-2-[(2-fluoro-4-methylphenyl)methoxy]pyrimidin-4-yl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: Cc1ccc(COc2ncc(F)c(-c3ccc(Cc4nc5c(F)cc(C(=O)O)cc5n4C[C@@H]4CCO4)cc3)n2)c(F)c1
• InChI: InChI=1S/C31H25F3N4O4/c1-17-2-5-20(23(32)10-17)16-42-31-35-14-25(34)28(37-31)19-6-3-18(4-7-19)11-27-36-29-24(33)12-21(30(39)40)13-26(29)38(27)15-22-8-9-41-22/h2-7,10,12-14,22H,8-9,11,15-16H2,1H3,(H,39,40)/t22-/m0/s1
• InChIKey: JRNFYOJNDOTJLL-QFIPXVFZSA-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 7-fluoro-2-[[4-[5-fluoro-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 7-fluoro-2-[[4-[5-fluoro-2-[(2-fluoro-4-methylphenyl)methoxy]pyrimidin-4-yl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 170083075) is 7-fluoro-2-[[4-[5-fluoro-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 7-fluoro-2-[[4-[5-fluoro-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 7-fluoro-2-[[4-[5-fluoro-2-[(2-fluoro-4-methylphenyl)methoxy]pyrimidin-4-yl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is Cc1ccc(COc2ncc(F)c(-c3ccc(Cc4nc5c(F)cc(C(=O)O)cc5n4C[C@@H]4CCO4)cc3)n2)c(F)c1.

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

The InChIKey is JRNFYOJNDOTJLL-QFIPXVFZSA-N. The full InChI is InChI=1S/C31H25F3N4O4/c1-17-2-5-20(23(32)10-17)16-42-31-35-14-25(34)28(37-31)19-6-3-18(4-7-19)11-27-36-29-24(33)12-21(30(39)40)13-26(29)38(27)15-22-8-9-41-22/h2-7,10,12-14,22H,8-9,11,15-16H2,1H3,(H,39,40)/t22-/m0/s1.

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

7-fluoro-2-[[4-[5-fluoro-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 7-fluoro-2-[[4-[5-fluoro-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 170083075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).