6-[2-tert-butyl-6-(difluoromethoxy)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-4-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethylbenzimidazol-2-one

C29H33F2N7O3 — CID 177184934

About 6-[2-tert-butyl-6-(difluoromethoxy)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-4-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethylbenzimidazol-2-one

6-[2-tert-butyl-6-(difluoromethoxy)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-4-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethylbenzimidazol-2-one (PubChem CID 177184934) has the molecular formula C29H33F2N7O3 and a molecular weight of 565.63 g/mol. Its IUPAC name is 6-[2-tert-butyl-6-(difluoromethoxy)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-4-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

• Compound Name: 6-[2-tert-butyl-6-(difluoromethoxy)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-4-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethylbenzimidazol-2-one
• PubChem CID: 177184934
• Molecular Formula: C29H33F2N7O3
• Molecular Weight: 565.63 g/mol
• Exact Mass: 565.26
• IUPAC Name: 6-[2-tert-butyl-6-(difluoromethoxy)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-4-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethylbenzimidazol-2-one
• SMILES: Cn1cc(-c2cc3nc(C(C)(C)C)n(-c4cc(N5CC(C)(O)C5)c5c(c4)n(C)c(=O)n5C)c3cc2OC(F)F)cn1
• InChI: InChI=1S/C29H33F2N7O3/c1-28(2,3)25-33-19-10-18(16-12-32-34(5)13-16)23(41-26(30)31)11-20(19)38(25)17-8-21-24(36(7)27(39)35(21)6)22(9-17)37-14-29(4,40)15-37/h8-13,26,40H,14-15H2,1-7H3
• InChIKey: PDJIIKWXGJRAJA-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 95.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.63
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-[2-tert-butyl-6-(difluoromethoxy)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-4-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethylbenzimidazol-2-one?

The IUPAC name of 6-[2-tert-butyl-6-(difluoromethoxy)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-4-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethylbenzimidazol-2-one (CID 177184934) is 6-[2-tert-butyl-6-(difluoromethoxy)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-4-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethylbenzimidazol-2-one.

What is the SMILES notation for 6-[2-tert-butyl-6-(difluoromethoxy)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-4-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethylbenzimidazol-2-one?

The canonical SMILES for 6-[2-tert-butyl-6-(difluoromethoxy)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-4-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethylbenzimidazol-2-one is Cn1cc(-c2cc3nc(C(C)(C)C)n(-c4cc(N5CC(C)(O)C5)c5c(c4)n(C)c(=O)n5C)c3cc2OC(F)F)cn1.

What is the InChIKey of 6-[2-tert-butyl-6-(difluoromethoxy)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-4-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethylbenzimidazol-2-one?

The InChIKey is PDJIIKWXGJRAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F2N7O3/c1-28(2,3)25-33-19-10-18(16-12-32-34(5)13-16)23(41-26(30)31)11-20(19)38(25)17-8-21-24(36(7)27(39)35(21)6)22(9-17)37-14-29(4,40)15-37/h8-13,26,40H,14-15H2,1-7H3.

What are the key properties of 6-[2-tert-butyl-6-(difluoromethoxy)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-4-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethylbenzimidazol-2-one?

6-[2-tert-butyl-6-(difluoromethoxy)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-4-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethylbenzimidazol-2-one has a molecular weight of 565.63 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-tert-butyl-6-(difluoromethoxy)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-4-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 177184934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).