3-[(1-ethylimidazol-4-yl)methyl]-2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid

C33H30FN7O3 — CID 155612933

About 3-[(1-ethylimidazol-4-yl)methyl]-2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid

3-[(1-ethylimidazol-4-yl)methyl]-2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 155612933) has the molecular formula C33H30FN7O3 and a molecular weight of 591.65 g/mol. Its IUPAC name is 3-[(1-ethylimidazol-4-yl)methyl]-2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(1-ethylimidazol-4-yl)methyl]-2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 155612933
• Molecular Formula: C33H30FN7O3
• Molecular Weight: 591.65 g/mol
• Exact Mass: 591.24
• IUPAC Name: 3-[(1-ethylimidazol-4-yl)methyl]-2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: [C-]#[N+]c1ccc(COc2cccc(C3=CCN(Cc4nc5ccc(C(=O)O)cc5n4Cc4cn(CC)cn4)CC3)n2)c(F)c1
• InChI: InChI=1S/C33H30FN7O3/c1-3-39-17-26(36-21-39)18-41-30-15-23(33(42)43)8-10-29(30)37-31(41)19-40-13-11-22(12-14-40)28-5-4-6-32(38-28)44-20-24-7-9-25(35-2)16-27(24)34/h4-11,15-17,21H,3,12-14,18-20H2,1H3,(H,42,43)
• InChIKey: HOEZJYGHHVOOQS-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 102.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.65
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(1-ethylimidazol-4-yl)methyl]-2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 3-[(1-ethylimidazol-4-yl)methyl]-2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid (CID 155612933) is 3-[(1-ethylimidazol-4-yl)methyl]-2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 3-[(1-ethylimidazol-4-yl)methyl]-2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 3-[(1-ethylimidazol-4-yl)methyl]-2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid is [C-]#[N+]c1ccc(COc2cccc(C3=CCN(Cc4nc5ccc(C(=O)O)cc5n4Cc4cn(CC)cn4)CC3)n2)c(F)c1.

What is the InChIKey of 3-[(1-ethylimidazol-4-yl)methyl]-2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid?

The InChIKey is HOEZJYGHHVOOQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30FN7O3/c1-3-39-17-26(36-21-39)18-41-30-15-23(33(42)43)8-10-29(30)37-31(41)19-40-13-11-22(12-14-40)28-5-4-6-32(38-28)44-20-24-7-9-25(35-2)16-27(24)34/h4-11,15-17,21H,3,12-14,18-20H2,1H3,(H,42,43).

What are the key properties of 3-[(1-ethylimidazol-4-yl)methyl]-2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid?

3-[(1-ethylimidazol-4-yl)methyl]-2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 591.65 g/mol, XLogP of 5.95, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1-ethylimidazol-4-yl)methyl]-2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 155612933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).