6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(1-methylpyrazol-4-yl)benzimidazol-2-one

C28H25FN10O — CID 177184912

IUPAC6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(1-methylpyrazol-4-yl)benzimidazol-2-one
SMILESCn1cc(-c2cc3nc(-c4cncn4C)n(-c4cc(-c5cnn(C)c5)c5c(c4)n(C)c(=O)n5C)c3cc2F)cn1
InChIInChI=1S/C28H25FN10O/c1-34-15-30-12-25(34)27-33-22-8-19(16-10-31-35(2)13-16)21(29)9-23(22)39(27)18-6-20(17-11-32-36(3)14-17)26-24(7-18)37(4)28(40)38(26)5/h6-15H,1-5H3
InChIKeyYLSLLAGXFQQAPA-UHFFFAOYSA-N
MW536.58 g/mol
LogP3.56
Rot. Bonds4

About 6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(1-methylpyrazol-4-yl)benzimidazol-2-one

6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(1-methylpyrazol-4-yl)benzimidazol-2-one (PubChem CID 177184912) has the molecular formula C28H25FN10O and a molecular weight of 536.58 g/mol. Its IUPAC name is 6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(1-methylpyrazol-4-yl)benzimidazol-2-one.

Molecular Properties

Compound Name6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(1-methylpyrazol-4-yl)benzimidazol-2-one
PubChem CID177184912
Molecular FormulaC28H25FN10O
Molecular Weight536.58 g/mol
Exact Mass536.22
IUPAC Name6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(1-methylpyrazol-4-yl)benzimidazol-2-one
SMILESCn1cc(-c2cc3nc(-c4cncn4C)n(-c4cc(-c5cnn(C)c5)c5c(c4)n(C)c(=O)n5C)c3cc2F)cn1
InChIInChI=1S/C28H25FN10O/c1-34-15-30-12-25(34)27-33-22-8-19(16-10-31-35(2)13-16)21(29)9-23(22)39(27)18-6-20(17-11-32-36(3)14-17)26-24(7-18)37(4)28(40)38(26)5/h6-15H,1-5H3
InChIKeyYLSLLAGXFQQAPA-UHFFFAOYSA-N
XLogP3.56
TPSA98.21 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.58
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Related Compounds

6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-4-(4-fluorophenyl)-1,3-dimethylbenzimidazol-2-one
CID 177184737
6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-4-(4-methoxyphenyl)-1,3-dimethylbenzimidazol-2-one
CID 177184799
6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-propan-2-ylbenzimidazol-2-one
CID 177184658
6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(propan-2-ylamino)benzimidazol-2-one
CID 177184765
4-(tert-butylamino)-6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethylbenzimidazol-2-one
CID 177184851
6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(2-trimethylsilylethynyl)benzimidazol-2-one
CID 177184937
6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-[methyl(propan-2-yl)amino]benzimidazol-2-one
CID 177184863
6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(1-methylpiperidin-4-yl)benzimidazol-2-one
CID 177184925
4-(cyclopropylmethoxy)-6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethylbenzimidazol-2-one
CID 177184553
6-[5-(4-chloro-3-methoxyphenyl)-6-fluoro-2-(3-methylimidazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(oxan-4-yl)benzimidazol-2-one
CID 177184874
6-[6-fluoro-2-(2-fluoropropan-2-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-propan-2-ylbenzimidazol-2-one
CID 177184686
3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-6-[3-fluoro-4-(methylcarbamoyl)phenyl]-N-methyl-2-(3-methylimidazol-4-yl)benzimidazole-5-carboxamide
CID 177184650

Frequently Asked Questions

What is the IUPAC name of 6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(1-methylpyrazol-4-yl)benzimidazol-2-one?
The IUPAC name of 6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(1-methylpyrazol-4-yl)benzimidazol-2-one (CID 177184912) is 6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(1-methylpyrazol-4-yl)benzimidazol-2-one.
What is the SMILES notation for 6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(1-methylpyrazol-4-yl)benzimidazol-2-one?
The canonical SMILES for 6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(1-methylpyrazol-4-yl)benzimidazol-2-one is Cn1cc(-c2cc3nc(-c4cncn4C)n(-c4cc(-c5cnn(C)c5)c5c(c4)n(C)c(=O)n5C)c3cc2F)cn1.
What is the InChIKey of 6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(1-methylpyrazol-4-yl)benzimidazol-2-one?
The InChIKey is YLSLLAGXFQQAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN10O/c1-34-15-30-12-25(34)27-33-22-8-19(16-10-31-35(2)13-16)21(29)9-23(22)39(27)18-6-20(17-11-32-36(3)14-17)26-24(7-18)37(4)28(40)38(26)5/h6-15H,1-5H3.
What are the key properties of 6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(1-methylpyrazol-4-yl)benzimidazol-2-one?
6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(1-methylpyrazol-4-yl)benzimidazol-2-one has a molecular weight of 536.58 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-(1-methylpyrazol-4-yl)benzimidazol-2-one is sourced from PubChem (CID 177184912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).