2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-methoxyphenyl]methyl]-1-(2-methoxyethyl)-6-methylbenzimidazole

C32H29FN4O3 — CID 160947127

About 2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-methoxyphenyl]methyl]-1-(2-methoxyethyl)-6-methylbenzimidazole

2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-methoxyphenyl]methyl]-1-(2-methoxyethyl)-6-methylbenzimidazole (PubChem CID 160947127) has the molecular formula C32H29FN4O3 and a molecular weight of 536.61 g/mol. Its IUPAC name is 2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-methoxyphenyl]methyl]-1-(2-methoxyethyl)-6-methylbenzimidazole.

Molecular Properties

• Compound Name: 2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-methoxyphenyl]methyl]-1-(2-methoxyethyl)-6-methylbenzimidazole
• PubChem CID: 160947127
• Molecular Formula: C32H29FN4O3
• Molecular Weight: 536.61 g/mol
• Exact Mass: 536.22
• IUPAC Name: 2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-methoxyphenyl]methyl]-1-(2-methoxyethyl)-6-methylbenzimidazole
• SMILES: [C-]#[N+]c1ccc(COc2cccc(-c3ccc(Cc4nc5ccc(C)cc5n4CCOC)c(OC)c3)n2)c(F)c1
• InChI: InChI=1S/C32H29FN4O3/c1-21-8-13-28-29(16-21)37(14-15-38-3)31(35-28)18-23-10-9-22(17-30(23)39-4)27-6-5-7-32(36-27)40-20-24-11-12-25(34-2)19-26(24)33/h5-13,16-17,19H,14-15,18,20H2,1,3-4H3
• InChIKey: NVHBJMLLMPGMBJ-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 62.76 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.61
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	0
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-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-methoxyphenyl]methyl]-1-(2-methoxyethyl)-6-methylbenzimidazole?

The IUPAC name of 2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-methoxyphenyl]methyl]-1-(2-methoxyethyl)-6-methylbenzimidazole (CID 160947127) is 2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-methoxyphenyl]methyl]-1-(2-methoxyethyl)-6-methylbenzimidazole.

What is the SMILES notation for 2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-methoxyphenyl]methyl]-1-(2-methoxyethyl)-6-methylbenzimidazole?

The canonical SMILES for 2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-methoxyphenyl]methyl]-1-(2-methoxyethyl)-6-methylbenzimidazole is [C-]#[N+]c1ccc(COc2cccc(-c3ccc(Cc4nc5ccc(C)cc5n4CCOC)c(OC)c3)n2)c(F)c1.

What is the InChIKey of 2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-methoxyphenyl]methyl]-1-(2-methoxyethyl)-6-methylbenzimidazole?

The InChIKey is NVHBJMLLMPGMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29FN4O3/c1-21-8-13-28-29(16-21)37(14-15-38-3)31(35-28)18-23-10-9-22(17-30(23)39-4)27-6-5-7-32(36-27)40-20-24-11-12-25(34-2)19-26(24)33/h5-13,16-17,19H,14-15,18,20H2,1,3-4H3.

What are the key properties of 2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-methoxyphenyl]methyl]-1-(2-methoxyethyl)-6-methylbenzimidazole?

2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-methoxyphenyl]methyl]-1-(2-methoxyethyl)-6-methylbenzimidazole has a molecular weight of 536.61 g/mol, XLogP of 6.92, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]-2-methoxyphenyl]methyl]-1-(2-methoxyethyl)-6-methylbenzimidazole is sourced from PubChem (CID 160947127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).