2-[[3-fluoro-4-[6-[(4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C32H25FN4O4 — CID 167352853

About 2-[[3-fluoro-4-[6-[(4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[3-fluoro-4-[6-[(4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 167352853) has the molecular formula C32H25FN4O4 and a molecular weight of 548.57 g/mol. Its IUPAC name is 2-[[3-fluoro-4-[6-[(4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[3-fluoro-4-[6-[(4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 167352853
• Molecular Formula: C32H25FN4O4
• Molecular Weight: 548.57 g/mol
• Exact Mass: 548.19
• IUPAC Name: 2-[[3-fluoro-4-[6-[(4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: [C-]#[N+]c1ccc(COc2cccc(-c3ccc(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)cc3F)n2)cc1
• InChI: InChI=1S/C32H25FN4O4/c1-34-23-9-5-20(6-10-23)19-41-31-4-2-3-27(36-31)25-11-7-21(15-26(25)33)16-30-35-28-12-8-22(32(38)39)17-29(28)37(30)18-24-13-14-40-24/h2-12,15,17,24H,13-14,16,18-19H2,(H,38,39)/t24-/m0/s1
• InChIKey: WQAAUENMKTYXKD-DEOSSOPVSA-N
• XLogP: 6.45
• TPSA: 90.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.57
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[3-fluoro-4-[6-[(4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[3-fluoro-4-[6-[(4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 167352853) is 2-[[3-fluoro-4-[6-[(4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[3-fluoro-4-[6-[(4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[3-fluoro-4-[6-[(4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is [C-]#[N+]c1ccc(COc2cccc(-c3ccc(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)cc3F)n2)cc1.

What is the InChIKey of 2-[[3-fluoro-4-[6-[(4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The InChIKey is WQAAUENMKTYXKD-DEOSSOPVSA-N. The full InChI is InChI=1S/C32H25FN4O4/c1-34-23-9-5-20(6-10-23)19-41-31-4-2-3-27(36-31)25-11-7-21(15-26(25)33)16-30-35-28-12-8-22(32(38)39)17-29(28)37(30)18-24-13-14-40-24/h2-12,15,17,24H,13-14,16,18-19H2,(H,38,39)/t24-/m0/s1.

What are the key properties of 2-[[3-fluoro-4-[6-[(4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

2-[[3-fluoro-4-[6-[(4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 548.57 g/mol, XLogP of 6.45, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-fluoro-4-[6-[(4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 167352853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).