6-[2-tert-butyl-6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one

C30H34F2N6O2 — CID 177184872

About 6-[2-tert-butyl-6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one

6-[2-tert-butyl-6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one (PubChem CID 177184872) has the molecular formula C30H34F2N6O2 and a molecular weight of 548.64 g/mol. Its IUPAC name is 6-[2-tert-butyl-6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one.

Molecular Properties

• Compound Name: 6-[2-tert-butyl-6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one
• PubChem CID: 177184872
• Molecular Formula: C30H34F2N6O2
• Molecular Weight: 548.64 g/mol
• Exact Mass: 548.27
• IUPAC Name: 6-[2-tert-butyl-6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one
• SMILES: Cn1cc(-c2cc3nc(C(C)(C)C)n(-c4cc(C5CCOCC5)c5c(c4)n(C)c(=O)n5C)c3cc2C(F)F)cn1
• InChI: InChI=1S/C30H34F2N6O2/c1-30(2,3)28-34-23-13-20(18-15-33-35(4)16-18)22(27(31)32)14-24(23)38(28)19-11-21(17-7-9-40-10-8-17)26-25(12-19)36(5)29(39)37(26)6/h11-17,27H,7-10H2,1-6H3
• InChIKey: GJJHRCUCKJNKAZ-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 71.80 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.64
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[2-tert-butyl-6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one?

The IUPAC name of 6-[2-tert-butyl-6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one (CID 177184872) is 6-[2-tert-butyl-6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one.

What is the SMILES notation for 6-[2-tert-butyl-6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one?

The canonical SMILES for 6-[2-tert-butyl-6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one is Cn1cc(-c2cc3nc(C(C)(C)C)n(-c4cc(C5CCOCC5)c5c(c4)n(C)c(=O)n5C)c3cc2C(F)F)cn1.

What is the InChIKey of 6-[2-tert-butyl-6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one?

The InChIKey is GJJHRCUCKJNKAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F2N6O2/c1-30(2,3)28-34-23-13-20(18-15-33-35(4)16-18)22(27(31)32)14-24(23)38(28)19-11-21(17-7-9-40-10-8-17)26-25(12-19)36(5)29(39)37(26)6/h11-17,27H,7-10H2,1-6H3.

What are the key properties of 6-[2-tert-butyl-6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one?

6-[2-tert-butyl-6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one has a molecular weight of 548.64 g/mol, XLogP of 5.75, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-tert-butyl-6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one is sourced from PubChem (CID 177184872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).