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

C29H32F3N7O2 — CID 177184495

IUPAC6-[2-tert-butyl-5-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)benzimidazol-1-yl]-4-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethylbenzimidazol-2-one
SMILESCn1cc(-c2cc3nc(C(C)(C)C)n(-c4cc(N5CC(C)(O)C5)c5c(c4)n(C)c(=O)n5C)c3cc2C(F)(F)F)cn1
InChIInChI=1S/C29H32F3N7O2/c1-27(2,3)25-34-20-10-18(16-12-33-35(5)13-16)19(29(30,31)32)11-21(20)39(25)17-8-22-24(37(7)26(40)36(22)6)23(9-17)38-14-28(4,41)15-38/h8-13,41H,14-15H2,1-7H3
InChIKeyLQQJTBVGLUAPIO-UHFFFAOYSA-N
MW567.62 g/mol
LogP4.50
Rot. Bonds3

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

6-[2-tert-butyl-5-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)benzimidazol-1-yl]-4-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethylbenzimidazol-2-one (PubChem CID 177184495) has the molecular formula C29H32F3N7O2 and a molecular weight of 567.62 g/mol. Its IUPAC name is 6-[2-tert-butyl-5-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)benzimidazol-1-yl]-4-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name6-[2-tert-butyl-5-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)benzimidazol-1-yl]-4-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethylbenzimidazol-2-one
PubChem CID177184495
Molecular FormulaC29H32F3N7O2
Molecular Weight567.62 g/mol
Exact Mass567.26
IUPAC Name6-[2-tert-butyl-5-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)benzimidazol-1-yl]-4-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethylbenzimidazol-2-one
SMILESCn1cc(-c2cc3nc(C(C)(C)C)n(-c4cc(N5CC(C)(O)C5)c5c(c4)n(C)c(=O)n5C)c3cc2C(F)(F)F)cn1
InChIInChI=1S/C29H32F3N7O2/c1-27(2,3)25-34-20-10-18(16-12-33-35(5)13-16)19(29(30,31)32)11-21(20)39(25)17-8-22-24(37(7)26(40)36(22)6)23(9-17)38-14-28(4,41)15-38/h8-13,41H,14-15H2,1-7H3
InChIKeyLQQJTBVGLUAPIO-UHFFFAOYSA-N
XLogP4.50
TPSA86.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.62
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[2-tert-butyl-5-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)benzimidazol-1-yl]-4-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethylbenzimidazol-2-one?
The IUPAC name of 6-[2-tert-butyl-5-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)benzimidazol-1-yl]-4-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethylbenzimidazol-2-one (CID 177184495) is 6-[2-tert-butyl-5-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)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-5-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)benzimidazol-1-yl]-4-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethylbenzimidazol-2-one?
The canonical SMILES for 6-[2-tert-butyl-5-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)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)c3cc2C(F)(F)F)cn1.
What is the InChIKey of 6-[2-tert-butyl-5-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)benzimidazol-1-yl]-4-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethylbenzimidazol-2-one?
The InChIKey is LQQJTBVGLUAPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N7O2/c1-27(2,3)25-34-20-10-18(16-12-33-35(5)13-16)19(29(30,31)32)11-21(20)39(25)17-8-22-24(37(7)26(40)36(22)6)23(9-17)38-14-28(4,41)15-38/h8-13,41H,14-15H2,1-7H3.
What are the key properties of 6-[2-tert-butyl-5-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)benzimidazol-1-yl]-4-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethylbenzimidazol-2-one?
6-[2-tert-butyl-5-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)benzimidazol-1-yl]-4-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethylbenzimidazol-2-one has a molecular weight of 567.62 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-tert-butyl-5-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)benzimidazol-1-yl]-4-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 177184495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).