3-[2-[[2-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-6-methylbenzimidazol-1-yl]-2,2-dimethylpropanenitrile

C33H27F2N5O — CID 159113119

About 3-[2-[[2-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-6-methylbenzimidazol-1-yl]-2,2-dimethylpropanenitrile

3-[2-[[2-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-6-methylbenzimidazol-1-yl]-2,2-dimethylpropanenitrile (PubChem CID 159113119) has the molecular formula C33H27F2N5O and a molecular weight of 547.61 g/mol. Its IUPAC name is 3-[2-[[2-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-6-methylbenzimidazol-1-yl]-2,2-dimethylpropanenitrile.

Molecular Properties

• Compound Name: 3-[2-[[2-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-6-methylbenzimidazol-1-yl]-2,2-dimethylpropanenitrile
• PubChem CID: 159113119
• Molecular Formula: C33H27F2N5O
• Molecular Weight: 547.61 g/mol
• Exact Mass: 547.22
• IUPAC Name: 3-[2-[[2-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-6-methylbenzimidazol-1-yl]-2,2-dimethylpropanenitrile
• SMILES: [C-]#[N+]c1ccc(COc2cccc(-c3ccc(Cc4nc5ccc(C)cc5n4CC(C)(C)C#N)c(F)c3)n2)c(F)c1
• InChI: InChI=1S/C33H27F2N5O/c1-21-8-13-29-30(14-21)40(20-33(2,3)19-36)31(38-29)16-22-9-10-23(15-26(22)34)28-6-5-7-32(39-28)41-18-24-11-12-25(37-4)17-27(24)35/h5-15,17H,16,18,20H2,1-3H3
• InChIKey: SSPDXTZFOYZFEG-UHFFFAOYSA-N
• XLogP: 7.96
• TPSA: 68.09 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.61
LogP ≤ 5	7.96
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 3-[2-[[2-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-6-methylbenzimidazol-1-yl]-2,2-dimethylpropanenitrile?

The IUPAC name of 3-[2-[[2-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-6-methylbenzimidazol-1-yl]-2,2-dimethylpropanenitrile (CID 159113119) is 3-[2-[[2-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-6-methylbenzimidazol-1-yl]-2,2-dimethylpropanenitrile.

What is the SMILES notation for 3-[2-[[2-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-6-methylbenzimidazol-1-yl]-2,2-dimethylpropanenitrile?

The canonical SMILES for 3-[2-[[2-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-6-methylbenzimidazol-1-yl]-2,2-dimethylpropanenitrile is [C-]#[N+]c1ccc(COc2cccc(-c3ccc(Cc4nc5ccc(C)cc5n4CC(C)(C)C#N)c(F)c3)n2)c(F)c1.

What is the InChIKey of 3-[2-[[2-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-6-methylbenzimidazol-1-yl]-2,2-dimethylpropanenitrile?

The InChIKey is SSPDXTZFOYZFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27F2N5O/c1-21-8-13-29-30(14-21)40(20-33(2,3)19-36)31(38-29)16-22-9-10-23(15-26(22)34)28-6-5-7-32(39-28)41-18-24-11-12-25(37-4)17-27(24)35/h5-15,17H,16,18,20H2,1-3H3.

What are the key properties of 3-[2-[[2-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-6-methylbenzimidazol-1-yl]-2,2-dimethylpropanenitrile?

3-[2-[[2-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-6-methylbenzimidazol-1-yl]-2,2-dimethylpropanenitrile has a molecular weight of 547.61 g/mol, XLogP of 7.96, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[2-fluoro-4-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]phenyl]methyl]-6-methylbenzimidazol-1-yl]-2,2-dimethylpropanenitrile is sourced from PubChem (CID 159113119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).