2-tert-butyl-3-[7-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-6-(1-methylpyrazol-4-yl)benzimidazole-5-carbonitrile

C29H32N8O2 — CID 177184848

IUPAC2-tert-butyl-3-[7-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-6-(1-methylpyrazol-4-yl)benzimidazole-5-carbonitrile
SMILESCn1cc(-c2cc3nc(C(C)(C)C)n(-c4cc(N5CC(C)(O)C5)c5c(c4)n(C)c(=O)n5C)c3cc2C#N)cn1
InChIInChI=1S/C29H32N8O2/c1-28(2,3)26-32-21-11-20(18-13-31-33(5)14-18)17(12-30)8-22(21)37(26)19-9-23-25(35(7)27(38)34(23)6)24(10-19)36-15-29(4,39)16-36/h8-11,13-14,39H,15-16H2,1-7H3
InChIKeyUBIDDOUBJANZGL-UHFFFAOYSA-N
MW524.63 g/mol
LogP3.36
Rot. Bonds3

About 2-tert-butyl-3-[7-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-6-(1-methylpyrazol-4-yl)benzimidazole-5-carbonitrile

2-tert-butyl-3-[7-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-6-(1-methylpyrazol-4-yl)benzimidazole-5-carbonitrile (PubChem CID 177184848) has the molecular formula C29H32N8O2 and a molecular weight of 524.63 g/mol. Its IUPAC name is 2-tert-butyl-3-[7-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-6-(1-methylpyrazol-4-yl)benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-tert-butyl-3-[7-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-6-(1-methylpyrazol-4-yl)benzimidazole-5-carbonitrile
PubChem CID177184848
Molecular FormulaC29H32N8O2
Molecular Weight524.63 g/mol
Exact Mass524.26
IUPAC Name2-tert-butyl-3-[7-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-6-(1-methylpyrazol-4-yl)benzimidazole-5-carbonitrile
SMILESCn1cc(-c2cc3nc(C(C)(C)C)n(-c4cc(N5CC(C)(O)C5)c5c(c4)n(C)c(=O)n5C)c3cc2C#N)cn1
InChIInChI=1S/C29H32N8O2/c1-28(2,3)26-32-21-11-20(18-13-31-33(5)14-18)17(12-30)8-22(21)37(26)19-9-23-25(35(7)27(38)34(23)6)24(10-19)36-15-29(4,39)16-36/h8-11,13-14,39H,15-16H2,1-7H3
InChIKeyUBIDDOUBJANZGL-UHFFFAOYSA-N
XLogP3.36
TPSA109.83 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.63
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-tert-butyl-3-[7-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-6-(1-methylpyrazol-4-yl)benzimidazole-5-carbonitrile with MolForge

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

Launch Full Analysis

Related Compounds

1-[4-(6-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrazol-1-yl]-2-methylpropan-2-ol
CID 155131647
4-Cyclopropyl-6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethylbenzimidazol-2-one
CID 177184470
tert-butyl N-[1-[6-[2-tert-butyl-6-(difluoromethyl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-2-oxobenzimidazol-4-yl]-3-methylazetidin-3-yl]carbamate
CID 177184472
6-[6-Fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-4-(2-methoxyethylamino)-1,3-dimethylbenzimidazol-2-one
CID 177184481
Tert-butyl 4-[6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-2-oxobenzimidazol-4-yl]piperazine-1-carboxylate
CID 177184491
6-[6-(Difluoromethyl)-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-4-(4-hydroxy-4-methylpiperidin-1-yl)-1,3-dimethylbenzimidazol-2-one
CID 177184493
6-[6-Fluoro-2-(1-methylcyclopropyl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-propan-2-ylbenzimidazol-2-one
CID 177184494
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
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
6-[6-Fluoro-2-(2-methylbut-3-yn-2-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-propan-2-ylbenzimidazol-2-one
CID 177184505
4-(Azetidin-1-yl)-1,3-dimethyl-6-[2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)benzimidazol-1-yl]benzimidazol-2-one
CID 177184508
6-[6-Fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)benzimidazol-2-one
CID 177184519

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-[7-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-6-(1-methylpyrazol-4-yl)benzimidazole-5-carbonitrile?
The IUPAC name of 2-tert-butyl-3-[7-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-6-(1-methylpyrazol-4-yl)benzimidazole-5-carbonitrile (CID 177184848) is 2-tert-butyl-3-[7-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-6-(1-methylpyrazol-4-yl)benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-tert-butyl-3-[7-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-6-(1-methylpyrazol-4-yl)benzimidazole-5-carbonitrile?
The canonical SMILES for 2-tert-butyl-3-[7-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-6-(1-methylpyrazol-4-yl)benzimidazole-5-carbonitrile is Cn1cc(-c2cc3nc(C(C)(C)C)n(-c4cc(N5CC(C)(O)C5)c5c(c4)n(C)c(=O)n5C)c3cc2C#N)cn1.
What is the InChIKey of 2-tert-butyl-3-[7-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-6-(1-methylpyrazol-4-yl)benzimidazole-5-carbonitrile?
The InChIKey is UBIDDOUBJANZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N8O2/c1-28(2,3)26-32-21-11-20(18-13-31-33(5)14-18)17(12-30)8-22(21)37(26)19-9-23-25(35(7)27(38)34(23)6)24(10-19)36-15-29(4,39)16-36/h8-11,13-14,39H,15-16H2,1-7H3.
What are the key properties of 2-tert-butyl-3-[7-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-6-(1-methylpyrazol-4-yl)benzimidazole-5-carbonitrile?
2-tert-butyl-3-[7-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-6-(1-methylpyrazol-4-yl)benzimidazole-5-carbonitrile has a molecular weight of 524.63 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-[7-(3-hydroxy-3-methylazetidin-1-yl)-1,3-dimethyl-2-oxobenzimidazol-5-yl]-6-(1-methylpyrazol-4-yl)benzimidazole-5-carbonitrile is sourced from PubChem (CID 177184848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).