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

C29H35F2N7O3 — CID 177184496

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

6-[2-tert-butyl-6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-4-[(2,3-dihydroxy-2-methylpropyl)amino]-1,3-dimethylbenzimidazol-2-one (PubChem CID 177184496) has the molecular formula C29H35F2N7O3 and a molecular weight of 567.64 g/mol. Its IUPAC name is 6-[2-tert-butyl-6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-4-[(2,3-dihydroxy-2-methylpropyl)amino]-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

• Compound Name: 6-[2-tert-butyl-6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-4-[(2,3-dihydroxy-2-methylpropyl)amino]-1,3-dimethylbenzimidazol-2-one
• PubChem CID: 177184496
• Molecular Formula: C29H35F2N7O3
• Molecular Weight: 567.64 g/mol
• Exact Mass: 567.28
• IUPAC Name: 6-[2-tert-butyl-6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-4-[(2,3-dihydroxy-2-methylpropyl)amino]-1,3-dimethylbenzimidazol-2-one
• SMILES: Cn1cc(-c2cc3nc(C(C)(C)C)n(-c4cc(NCC(C)(O)CO)c5c(c4)n(C)c(=O)n5C)c3cc2C(F)F)cn1
• InChI: InChI=1S/C29H35F2N7O3/c1-28(2,3)26-34-20-10-18(16-12-33-35(5)13-16)19(25(30)31)11-22(20)38(26)17-8-21(32-14-29(4,41)15-39)24-23(9-17)36(6)27(40)37(24)7/h8-13,25,32,39,41H,14-15H2,1-7H3
• InChIKey: VDUIRLZZZIOUOE-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 115.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.64
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 6-[2-tert-butyl-6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-4-[(2,3-dihydroxy-2-methylpropyl)amino]-1,3-dimethylbenzimidazol-2-one (CID 177184496) is 6-[2-tert-butyl-6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-4-[(2,3-dihydroxy-2-methylpropyl)amino]-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-[(2,3-dihydroxy-2-methylpropyl)amino]-1,3-dimethylbenzimidazol-2-one?

The canonical SMILES for 6-[2-tert-butyl-6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-4-[(2,3-dihydroxy-2-methylpropyl)amino]-1,3-dimethylbenzimidazol-2-one is Cn1cc(-c2cc3nc(C(C)(C)C)n(-c4cc(NCC(C)(O)CO)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]-4-[(2,3-dihydroxy-2-methylpropyl)amino]-1,3-dimethylbenzimidazol-2-one?

The InChIKey is VDUIRLZZZIOUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F2N7O3/c1-28(2,3)26-34-20-10-18(16-12-33-35(5)13-16)19(25(30)31)11-22(20)38(26)17-8-21(32-14-29(4,41)15-39)24-23(9-17)36(6)27(40)37(24)7/h8-13,25,32,39,41H,14-15H2,1-7H3.

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

6-[2-tert-butyl-6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-4-[(2,3-dihydroxy-2-methylpropyl)amino]-1,3-dimethylbenzimidazol-2-one has a molecular weight of 567.64 g/mol, XLogP of 4.01, 7 rotatable bonds, 3 hydrogen bond donors, and 10 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-[(2,3-dihydroxy-2-methylpropyl)amino]-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 177184496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).