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

C30H35F2N7O2 — CID 177184592

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

6-[2-tert-butyl-6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-4-(3-methoxy-3-methylazetidin-1-yl)-1,3-dimethylbenzimidazol-2-one (PubChem CID 177184592) has the molecular formula C30H35F2N7O2 and a molecular weight of 563.65 g/mol. Its IUPAC name is 6-[2-tert-butyl-6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-4-(3-methoxy-3-methylazetidin-1-yl)-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

• Compound Name: 6-[2-tert-butyl-6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-4-(3-methoxy-3-methylazetidin-1-yl)-1,3-dimethylbenzimidazol-2-one
• PubChem CID: 177184592
• Molecular Formula: C30H35F2N7O2
• Molecular Weight: 563.65 g/mol
• Exact Mass: 563.28
• IUPAC Name: 6-[2-tert-butyl-6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-4-(3-methoxy-3-methylazetidin-1-yl)-1,3-dimethylbenzimidazol-2-one
• SMILES: COC1(C)CN(c2cc(-n3c(C(C)(C)C)nc4cc(-c5cnn(C)c5)c(C(F)F)cc43)cc3c2n(C)c(=O)n3C)C1
• InChI: InChI=1S/C30H35F2N7O2/c1-29(2,3)27-34-21-11-19(17-13-33-35(5)14-17)20(26(31)32)12-22(21)39(27)18-9-23-25(37(7)28(40)36(23)6)24(10-18)38-15-30(4,16-38)41-8/h9-14,26H,15-16H2,1-8H3
• InChIKey: WILZSLTXZHYLEM-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 75.04 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.65
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 6-[2-tert-butyl-6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-4-(3-methoxy-3-methylazetidin-1-yl)-1,3-dimethylbenzimidazol-2-one (CID 177184592) is 6-[2-tert-butyl-6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-4-(3-methoxy-3-methylazetidin-1-yl)-1,3-dimethylbenzimidazol-2-one.

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

The canonical SMILES for 6-[2-tert-butyl-6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-4-(3-methoxy-3-methylazetidin-1-yl)-1,3-dimethylbenzimidazol-2-one is COC1(C)CN(c2cc(-n3c(C(C)(C)C)nc4cc(-c5cnn(C)c5)c(C(F)F)cc43)cc3c2n(C)c(=O)n3C)C1.

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

The InChIKey is WILZSLTXZHYLEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F2N7O2/c1-29(2,3)27-34-21-11-19(17-13-33-35(5)14-17)20(26(31)32)12-22(21)39(27)18-9-23-25(37(7)28(40)36(23)6)24(10-18)38-15-30(4,16-38)41-8/h9-14,26H,15-16H2,1-8H3.

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

6-[2-tert-butyl-6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-4-(3-methoxy-3-methylazetidin-1-yl)-1,3-dimethylbenzimidazol-2-one has a molecular weight of 563.65 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 9 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]-4-(3-methoxy-3-methylazetidin-1-yl)-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 177184592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).