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

C28H27FN8O2 — CID 177184553

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

4-(cyclopropylmethoxy)-6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethylbenzimidazol-2-one (PubChem CID 177184553) has the molecular formula C28H27FN8O2 and a molecular weight of 526.58 g/mol. Its IUPAC name is 4-(cyclopropylmethoxy)-6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

• Compound Name: 4-(cyclopropylmethoxy)-6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethylbenzimidazol-2-one
• PubChem CID: 177184553
• Molecular Formula: C28H27FN8O2
• Molecular Weight: 526.58 g/mol
• Exact Mass: 526.22
• IUPAC Name: 4-(cyclopropylmethoxy)-6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethylbenzimidazol-2-one
• SMILES: Cn1cc(-c2cc3nc(-c4cncn4C)n(-c4cc(OCC5CC5)c5c(c4)n(C)c(=O)n5C)c3cc2F)cn1
• InChI: InChI=1S/C28H27FN8O2/c1-33-15-30-12-24(33)27-32-21-9-19(17-11-31-34(2)13-17)20(29)10-22(21)37(27)18-7-23-26(36(4)28(38)35(23)3)25(8-18)39-14-16-5-6-16/h7-13,15-16H,5-6,14H2,1-4H3
• InChIKey: VPQYNOWFZUIESY-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 89.62 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.58
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 4-(cyclopropylmethoxy)-6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethylbenzimidazol-2-one (CID 177184553) is 4-(cyclopropylmethoxy)-6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethylbenzimidazol-2-one.

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

The canonical SMILES for 4-(cyclopropylmethoxy)-6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethylbenzimidazol-2-one is Cn1cc(-c2cc3nc(-c4cncn4C)n(-c4cc(OCC5CC5)c5c(c4)n(C)c(=O)n5C)c3cc2F)cn1.

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

The InChIKey is VPQYNOWFZUIESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN8O2/c1-33-15-30-12-24(33)27-32-21-9-19(17-11-31-34(2)13-17)20(29)10-22(21)37(27)18-7-23-26(36(4)28(38)35(23)3)25(8-18)39-14-16-5-6-16/h7-13,15-16H,5-6,14H2,1-4H3.

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

4-(cyclopropylmethoxy)-6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethylbenzimidazol-2-one has a molecular weight of 526.58 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(cyclopropylmethoxy)-6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 177184553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).