2-[1-[[2-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-6-methylbenzimidazol-1-yl]methyl]cyclopropyl]acetonitrile

C27H31BFN3O2 — CID 171424306

About 2-[1-[[2-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-6-methylbenzimidazol-1-yl]methyl]cyclopropyl]acetonitrile

2-[1-[[2-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-6-methylbenzimidazol-1-yl]methyl]cyclopropyl]acetonitrile (PubChem CID 171424306) has the molecular formula C27H31BFN3O2 and a molecular weight of 459.37 g/mol. Its IUPAC name is 2-[1-[[2-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-6-methylbenzimidazol-1-yl]methyl]cyclopropyl]acetonitrile.

Molecular Properties

• Compound Name: 2-[1-[[2-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-6-methylbenzimidazol-1-yl]methyl]cyclopropyl]acetonitrile
• PubChem CID: 171424306
• Molecular Formula: C27H31BFN3O2
• Molecular Weight: 459.37 g/mol
• Exact Mass: 459.25
• IUPAC Name: 2-[1-[[2-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-6-methylbenzimidazol-1-yl]methyl]cyclopropyl]acetonitrile
• SMILES: Cc1ccc2nc(Cc3ccc(B4OC(C)(C)C(C)(C)O4)cc3F)n(CC3(CC#N)CC3)c2c1
• InChI: InChI=1S/C27H31BFN3O2/c1-18-6-9-22-23(14-18)32(17-27(10-11-27)12-13-30)24(31-22)15-19-7-8-20(16-21(19)29)28-33-25(2,3)26(4,5)34-28/h6-9,14,16H,10-12,15,17H2,1-5H3
• InChIKey: WYOYZUCMEYMQKT-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 60.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.37
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-6-methylbenzimidazol-1-yl]methyl]cyclopropyl]acetonitrile?

The IUPAC name of 2-[1-[[2-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-6-methylbenzimidazol-1-yl]methyl]cyclopropyl]acetonitrile (CID 171424306) is 2-[1-[[2-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-6-methylbenzimidazol-1-yl]methyl]cyclopropyl]acetonitrile.

What is the SMILES notation for 2-[1-[[2-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-6-methylbenzimidazol-1-yl]methyl]cyclopropyl]acetonitrile?

The canonical SMILES for 2-[1-[[2-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-6-methylbenzimidazol-1-yl]methyl]cyclopropyl]acetonitrile is Cc1ccc2nc(Cc3ccc(B4OC(C)(C)C(C)(C)O4)cc3F)n(CC3(CC#N)CC3)c2c1.

What is the InChIKey of 2-[1-[[2-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-6-methylbenzimidazol-1-yl]methyl]cyclopropyl]acetonitrile?

The InChIKey is WYOYZUCMEYMQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31BFN3O2/c1-18-6-9-22-23(14-18)32(17-27(10-11-27)12-13-30)24(31-22)15-19-7-8-20(16-21(19)29)28-33-25(2,3)26(4,5)34-28/h6-9,14,16H,10-12,15,17H2,1-5H3.

What are the key properties of 2-[1-[[2-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-6-methylbenzimidazol-1-yl]methyl]cyclopropyl]acetonitrile?

2-[1-[[2-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-6-methylbenzimidazol-1-yl]methyl]cyclopropyl]acetonitrile has a molecular weight of 459.37 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[2-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-6-methylbenzimidazol-1-yl]methyl]cyclopropyl]acetonitrile is sourced from PubChem (CID 171424306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).