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

C31H22F3N5O4 — CID 155627010

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

2-[[2-fluoro-4-[5-fluoro-4-[(2-fluoro-4-isocyanophenyl)methoxy]pyrimidin-2-yl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 155627010) has the molecular formula C31H22F3N5O4 and a molecular weight of 585.54 g/mol. Its IUPAC name is 2-[[2-fluoro-4-[5-fluoro-4-[(2-fluoro-4-isocyanophenyl)methoxy]pyrimidin-2-yl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[2-fluoro-4-[5-fluoro-4-[(2-fluoro-4-isocyanophenyl)methoxy]pyrimidin-2-yl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 155627010
• Molecular Formula: C31H22F3N5O4
• Molecular Weight: 585.54 g/mol
• Exact Mass: 585.16
• IUPAC Name: 2-[[2-fluoro-4-[5-fluoro-4-[(2-fluoro-4-isocyanophenyl)methoxy]pyrimidin-2-yl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: [C-]#[N+]c1ccc(COc2nc(-c3ccc(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)c(F)c3)ncc2F)c(F)c1
• InChI: InChI=1S/C31H22F3N5O4/c1-35-21-6-4-20(24(33)13-21)16-43-30-25(34)14-36-29(38-30)18-3-2-17(23(32)10-18)12-28-37-26-7-5-19(31(40)41)11-27(26)39(28)15-22-8-9-42-22/h2-7,10-11,13-14,22H,8-9,12,15-16H2,(H,40,41)/t22-/m0/s1
• InChIKey: ZFDXGVCUDYTCPU-QFIPXVFZSA-N
• XLogP: 6.12
• TPSA: 103.72 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	585.54
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[[2-fluoro-4-[5-fluoro-4-[(2-fluoro-4-isocyanophenyl)methoxy]pyrimidin-2-yl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 155627010) is 2-[[2-fluoro-4-[5-fluoro-4-[(2-fluoro-4-isocyanophenyl)methoxy]pyrimidin-2-yl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

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

The canonical SMILES for 2-[[2-fluoro-4-[5-fluoro-4-[(2-fluoro-4-isocyanophenyl)methoxy]pyrimidin-2-yl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is [C-]#[N+]c1ccc(COc2nc(-c3ccc(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)c(F)c3)ncc2F)c(F)c1.

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

The InChIKey is ZFDXGVCUDYTCPU-QFIPXVFZSA-N. The full InChI is InChI=1S/C31H22F3N5O4/c1-35-21-6-4-20(24(33)13-21)16-43-30-25(34)14-36-29(38-30)18-3-2-17(23(32)10-18)12-28-37-26-7-5-19(31(40)41)11-27(26)39(28)15-22-8-9-42-22/h2-7,10-11,13-14,22H,8-9,12,15-16H2,(H,40,41)/t22-/m0/s1.

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

2-[[2-fluoro-4-[5-fluoro-4-[(2-fluoro-4-isocyanophenyl)methoxy]pyrimidin-2-yl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 585.54 g/mol, XLogP of 6.12, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-fluoro-4-[5-fluoro-4-[(2-fluoro-4-isocyanophenyl)methoxy]pyrimidin-2-yl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 155627010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).