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

C30H32FN9O — CID 177184925

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

6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(1-methylpiperidin-4-yl)benzimidazol-2-one (PubChem CID 177184925) has the molecular formula C30H32FN9O and a molecular weight of 553.65 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-(1-methylpiperidin-4-yl)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-(1-methylpiperidin-4-yl)benzimidazol-2-one
• PubChem CID: 177184925
• Molecular Formula: C30H32FN9O
• Molecular Weight: 553.65 g/mol
• Exact Mass: 553.27
• IUPAC Name: 6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(1-methylpiperidin-4-yl)benzimidazol-2-one
• SMILES: CN1CCC(c2cc(-n3c(-c4cncn4C)nc4cc(-c5cnn(C)c5)c(F)cc43)cc3c2n(C)c(=O)n3C)CC1
• InChI: InChI=1S/C30H32FN9O/c1-35-8-6-18(7-9-35)22-10-20(11-26-28(22)39(5)30(41)38(26)4)40-25-13-23(31)21(19-14-33-37(3)16-19)12-24(25)34-29(40)27-15-32-17-36(27)2/h10-18H,6-9H2,1-5H3
• InChIKey: XCWZTTHNTSREJG-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 83.63 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.65
LogP ≤ 5	3.97
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]-1,3-dimethyl-4-(1-methylpiperidin-4-yl)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-(1-methylpiperidin-4-yl)benzimidazol-2-one (CID 177184925) is 6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(1-methylpiperidin-4-yl)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-(1-methylpiperidin-4-yl)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-(1-methylpiperidin-4-yl)benzimidazol-2-one is CN1CCC(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]-1,3-dimethyl-4-(1-methylpiperidin-4-yl)benzimidazol-2-one?

The InChIKey is XCWZTTHNTSREJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN9O/c1-35-8-6-18(7-9-35)22-10-20(11-26-28(22)39(5)30(41)38(26)4)40-25-13-23(31)21(19-14-33-37(3)16-19)12-24(25)34-29(40)27-15-32-17-36(27)2/h10-18H,6-9H2,1-5H3.

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-(1-methylpiperidin-4-yl)benzimidazol-2-one?

6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(1-methylpiperidin-4-yl)benzimidazol-2-one has a molecular weight of 553.65 g/mol, XLogP of 3.97, 4 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]-1,3-dimethyl-4-(1-methylpiperidin-4-yl)benzimidazol-2-one is sourced from PubChem (CID 177184925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).