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

C28H29FN6O — CID 177184505

IUPAC6-[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
SMILESC#CC(C)(C)c1nc2cc(-c3cnn(C)c3)c(F)cc2n1-c1cc(C(C)C)c2c(c1)n(C)c(=O)n2C
InChIInChI=1S/C28H29FN6O/c1-9-28(4,5)26-31-22-12-20(17-14-30-32(6)15-17)21(29)13-23(22)35(26)18-10-19(16(2)3)25-24(11-18)33(7)27(36)34(25)8/h1,10-16H,2-8H3
InChIKeyLWEYDJCOSZCXDR-UHFFFAOYSA-N
MW484.58 g/mol
LogP4.79
Rot. Bonds4

About 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

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 (PubChem CID 177184505) has the molecular formula C28H29FN6O and a molecular weight of 484.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[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
PubChem CID177184505
Molecular FormulaC28H29FN6O
Molecular Weight484.58 g/mol
Exact Mass484.24
IUPAC Name6-[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
SMILESC#CC(C)(C)c1nc2cc(-c3cnn(C)c3)c(F)cc2n1-c1cc(C(C)C)c2c(c1)n(C)c(=O)n2C
InChIInChI=1S/C28H29FN6O/c1-9-28(4,5)26-31-22-12-20(17-14-30-32(6)15-17)21(29)13-23(22)35(26)18-10-19(16(2)3)25-24(11-18)33(7)27(36)34(25)8/h1,10-16H,2-8H3
InChIKeyLWEYDJCOSZCXDR-UHFFFAOYSA-N
XLogP4.79
TPSA62.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 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 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-[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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#CC(C)(C)c1nc2cc(-c3cnn(C)c3)c(F)cc2n1-c1cc(C(C)C)c2c(c1)n(C)c(=O)n2C.
What is the InChIKey of 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?
The InChIKey is LWEYDJCOSZCXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN6O/c1-9-28(4,5)26-31-22-12-20(17-14-30-32(6)15-17)21(29)13-23(22)35(26)18-10-19(16(2)3)25-24(11-18)33(7)27(36)34(25)8/h1,10-16H,2-8H3.
What are the key properties of 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?
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 has a molecular weight of 484.58 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177184505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).