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

C₃₁H₂₇FN₈O₂ — CID 177184799

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

6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-4-(4-methoxyphenyl)-1,3-dimethylbenzimidazol-2-one (PubChem CID 177184799) has the molecular formula C₃₁H₂₇FN₈O₂ and a molecular weight of 562.61 g/mol. Its IUPAC name is 6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-4-(4-methoxyphenyl)-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

• Compound Name: 6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-4-(4-methoxyphenyl)-1,3-dimethylbenzimidazol-2-one
• PubChem CID: 177184799
• Molecular Formula: C₃₁H₂₇FN₈O₂
• Molecular Weight: 562.61 g/mol
• Exact Mass: 562.22
• IUPAC Name: 6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-4-(4-methoxyphenyl)-1,3-dimethylbenzimidazol-2-one
• SMILES: COc1ccc(-c2cc(-n3c(-c4cncn4C)nc4cc(-c5cnn(C)c5)c(F)cc43)cc3c2n(C)c(=O)n3C)cc1
• InChI: InChI=1S/C31H27FN8O2/c1-36-17-33-15-28(36)30-35-25-12-22(19-14-34-37(2)16-19)24(32)13-26(25)40(30)20-10-23(18-6-8-21(42-5)9-7-18)29-27(11-20)38(3)31(41)39(29)4/h6-17H,1-5H3
• InChIKey: WHPFFGPANLMRIY-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 89.62 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.61
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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]-4-(4-methoxyphenyl)-1,3-dimethylbenzimidazol-2-one?

The IUPAC name of 6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-4-(4-methoxyphenyl)-1,3-dimethylbenzimidazol-2-one (CID 177184799) is 6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-4-(4-methoxyphenyl)-1,3-dimethylbenzimidazol-2-one.

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

The canonical SMILES for 6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-4-(4-methoxyphenyl)-1,3-dimethylbenzimidazol-2-one is COc1ccc(-c2cc(-n3c(-c4cncn4C)nc4cc(-c5cnn(C)c5)c(F)cc43)cc3c2n(C)c(=O)n3C)cc1.

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

The InChIKey is WHPFFGPANLMRIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN8O2/c1-36-17-33-15-28(36)30-35-25-12-22(19-14-34-37(2)16-19)24(32)13-26(25)40(30)20-10-23(18-6-8-21(42-5)9-7-18)29-27(11-20)38(3)31(41)39(29)4/h6-17H,1-5H3.

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

6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-4-(4-methoxyphenyl)-1,3-dimethylbenzimidazol-2-one has a molecular weight of 562.61 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 10 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]-4-(4-methoxyphenyl)-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 177184799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 177184799 — identifiers, structure, computed properties (public domain)

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