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

C28H30FN9O — CID 177184863

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

6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-[methyl(propan-2-yl)amino]benzimidazol-2-one (PubChem CID 177184863) has the molecular formula C28H30FN9O and a molecular weight of 527.61 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-[methyl(propan-2-yl)amino]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-[methyl(propan-2-yl)amino]benzimidazol-2-one
• PubChem CID: 177184863
• Molecular Formula: C28H30FN9O
• Molecular Weight: 527.61 g/mol
• Exact Mass: 527.26
• IUPAC Name: 6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-[methyl(propan-2-yl)amino]benzimidazol-2-one
• SMILES: CC(C)N(C)c1cc(-n2c(-c3cncn3C)nc3cc(-c4cnn(C)c4)c(F)cc32)cc2c1n(C)c(=O)n2C
• InChI: InChI=1S/C28H30FN9O/c1-16(2)35(5)23-8-18(9-24-26(23)37(7)28(39)36(24)6)38-22-11-20(29)19(17-12-31-34(4)14-17)10-21(22)32-27(38)25-13-30-15-33(25)3/h8-16H,1-7H3
• InChIKey: OBJAMNJRFYJLNY-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 83.63 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.61
LogP ≤ 5	4.00
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-[methyl(propan-2-yl)amino]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-[methyl(propan-2-yl)amino]benzimidazol-2-one (CID 177184863) is 6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-[methyl(propan-2-yl)amino]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-[methyl(propan-2-yl)amino]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-[methyl(propan-2-yl)amino]benzimidazol-2-one is CC(C)N(C)c1cc(-n2c(-c3cncn3C)nc3cc(-c4cnn(C)c4)c(F)cc32)cc2c1n(C)c(=O)n2C.

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-[methyl(propan-2-yl)amino]benzimidazol-2-one?

The InChIKey is OBJAMNJRFYJLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN9O/c1-16(2)35(5)23-8-18(9-24-26(23)37(7)28(39)36(24)6)38-22-11-20(29)19(17-12-31-34(4)14-17)10-21(22)32-27(38)25-13-30-15-33(25)3/h8-16H,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-[methyl(propan-2-yl)amino]benzimidazol-2-one?

6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-[methyl(propan-2-yl)amino]benzimidazol-2-one has a molecular weight of 527.61 g/mol, XLogP of 4.00, 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]-1,3-dimethyl-4-[methyl(propan-2-yl)amino]benzimidazol-2-one is sourced from PubChem (CID 177184863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).