6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(2-trimethylsilylethynyl)benzimidazol-2-one

C29H29FN8OSi — CID 177184937

About 6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(2-trimethylsilylethynyl)benzimidazol-2-one

6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(2-trimethylsilylethynyl)benzimidazol-2-one (PubChem CID 177184937) has the molecular formula C29H29FN8OSi and a molecular weight of 552.69 g/mol. Its IUPAC name is 6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(2-trimethylsilylethynyl)benzimidazol-2-one.

Molecular Properties

• Compound Name: 6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(2-trimethylsilylethynyl)benzimidazol-2-one
• PubChem CID: 177184937
• Molecular Formula: C29H29FN8OSi
• Molecular Weight: 552.69 g/mol
• Exact Mass: 552.22
• IUPAC Name: 6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(2-trimethylsilylethynyl)benzimidazol-2-one
• SMILES: Cn1cc(-c2cc3nc(-c4cncn4C)n(-c4cc(C#C[Si](C)(C)C)c5c(c4)n(C)c(=O)n5C)c3cc2F)cn1
• InChI: InChI=1S/C29H29FN8OSi/c1-34-17-31-15-26(34)28-33-23-12-21(19-14-32-35(2)16-19)22(30)13-24(23)38(28)20-10-18(8-9-40(5,6)7)27-25(11-20)36(3)29(39)37(27)4/h10-17H,1-7H3
• InChIKey: FNURDHPZCCJJNM-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 80.39 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.69
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(2-trimethylsilylethynyl)benzimidazol-2-one?

The IUPAC name of 6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(2-trimethylsilylethynyl)benzimidazol-2-one (CID 177184937) is 6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(2-trimethylsilylethynyl)benzimidazol-2-one.

What is the SMILES notation for 6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(2-trimethylsilylethynyl)benzimidazol-2-one?

The canonical SMILES for 6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(2-trimethylsilylethynyl)benzimidazol-2-one is Cn1cc(-c2cc3nc(-c4cncn4C)n(-c4cc(C#C[Si](C)(C)C)c5c(c4)n(C)c(=O)n5C)c3cc2F)cn1.

What is the InChIKey of 6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(2-trimethylsilylethynyl)benzimidazol-2-one?

The InChIKey is FNURDHPZCCJJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN8OSi/c1-34-17-31-15-26(34)28-33-23-12-21(19-14-32-35(2)16-19)22(30)13-24(23)38(28)20-10-18(8-9-40(5,6)7)27-25(11-20)36(3)29(39)37(27)4/h10-17H,1-7H3.

What are the key properties of 6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(2-trimethylsilylethynyl)benzimidazol-2-one?

6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(2-trimethylsilylethynyl)benzimidazol-2-one has a molecular weight of 552.69 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(2-trimethylsilylethynyl)benzimidazol-2-one is sourced from PubChem (CID 177184937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).