2-[1-[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]cyclopropyl]-1-(2-methoxyethyl)-6-methylbenzimidazole

C33H29FN4O2 — CID 158877345

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

2-[1-[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]cyclopropyl]-1-(2-methoxyethyl)-6-methylbenzimidazole (PubChem CID 158877345) has the molecular formula C33H29FN4O2 and a molecular weight of 532.62 g/mol. Its IUPAC name is 2-[1-[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]cyclopropyl]-1-(2-methoxyethyl)-6-methylbenzimidazole.

Molecular Properties

• Compound Name: 2-[1-[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]cyclopropyl]-1-(2-methoxyethyl)-6-methylbenzimidazole
• PubChem CID: 158877345
• Molecular Formula: C33H29FN4O2
• Molecular Weight: 532.62 g/mol
• Exact Mass: 532.23
• IUPAC Name: 2-[1-[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]cyclopropyl]-1-(2-methoxyethyl)-6-methylbenzimidazole
• SMILES: [C-]#[N+]c1ccc(COc2cccc(-c3ccc(C4(c5nc6ccc(C)cc6n5CCOC)CC4)cc3)n2)c(F)c1
• InChI: InChI=1S/C33H29FN4O2/c1-22-7-14-29-30(19-22)38(17-18-39-3)32(37-29)33(15-16-33)25-11-8-23(9-12-25)28-5-4-6-31(36-28)40-21-24-10-13-26(35-2)20-27(24)34/h4-14,19-20H,15-18,21H2,1,3H3
• InChIKey: NMJWXRKFMRCIKI-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 53.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.62
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]cyclopropyl]-1-(2-methoxyethyl)-6-methylbenzimidazole?

The IUPAC name of 2-[1-[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]cyclopropyl]-1-(2-methoxyethyl)-6-methylbenzimidazole (CID 158877345) is 2-[1-[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]cyclopropyl]-1-(2-methoxyethyl)-6-methylbenzimidazole.

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

The canonical SMILES for 2-[1-[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]cyclopropyl]-1-(2-methoxyethyl)-6-methylbenzimidazole is [C-]#[N+]c1ccc(COc2cccc(-c3ccc(C4(c5nc6ccc(C)cc6n5CCOC)CC4)cc3)n2)c(F)c1.

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

The InChIKey is NMJWXRKFMRCIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29FN4O2/c1-22-7-14-29-30(19-22)38(17-18-39-3)32(37-29)33(15-16-33)25-11-8-23(9-12-25)28-5-4-6-31(36-28)40-21-24-10-13-26(35-2)20-27(24)34/h4-14,19-20H,15-18,21H2,1,3H3.

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

2-[1-[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]cyclopropyl]-1-(2-methoxyethyl)-6-methylbenzimidazole has a molecular weight of 532.62 g/mol, XLogP of 7.40, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]cyclopropyl]-1-(2-methoxyethyl)-6-methylbenzimidazole is sourced from PubChem (CID 158877345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).