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

C27H27FN8O — CID 177184658

IUPAC6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-propan-2-ylbenzimidazol-2-one
SMILESCC(C)c1cc(-n2c(-c3cncn3C)nc3cc(-c4cnn(C)c4)c(F)cc32)cc2c1n(C)c(=O)n2C
InChIInChI=1S/C27H27FN8O/c1-15(2)18-7-17(8-23-25(18)35(6)27(37)34(23)5)36-22-10-20(28)19(16-11-30-33(4)13-16)9-21(22)31-26(36)24-12-29-14-32(24)3/h7-15H,1-6H3
InChIKeyFFWUKKPQEYKNRI-UHFFFAOYSA-N
MW498.57 g/mol
LogP4.28
Rot. Bonds4

About 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

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 (PubChem CID 177184658) has the molecular formula C27H27FN8O and a molecular weight of 498.57 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-propan-2-ylbenzimidazol-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-propan-2-ylbenzimidazol-2-one
PubChem CID177184658
Molecular FormulaC27H27FN8O
Molecular Weight498.57 g/mol
Exact Mass498.23
IUPAC Name6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethyl-4-propan-2-ylbenzimidazol-2-one
SMILESCC(C)c1cc(-n2c(-c3cncn3C)nc3cc(-c4cnn(C)c4)c(F)cc32)cc2c1n(C)c(=O)n2C
InChIInChI=1S/C27H27FN8O/c1-15(2)18-7-17(8-23-25(18)35(6)27(37)34(23)5)36-22-10-20(28)19(16-11-30-33(4)13-16)9-21(22)31-26(36)24-12-29-14-32(24)3/h7-15H,1-6H3
InChIKeyFFWUKKPQEYKNRI-UHFFFAOYSA-N
XLogP4.28
TPSA80.39 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.57
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

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
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
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]-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
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-(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-[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
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
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-propan-2-ylbenzimidazol-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-propan-2-ylbenzimidazol-2-one (CID 177184658) is 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.
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-propan-2-ylbenzimidazol-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-propan-2-ylbenzimidazol-2-one is CC(C)c1cc(-n2c(-c3cncn3C)nc3cc(-c4cnn(C)c4)c(F)cc32)cc2c1n(C)c(=O)n2C.
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-propan-2-ylbenzimidazol-2-one?
The InChIKey is FFWUKKPQEYKNRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN8O/c1-15(2)18-7-17(8-23-25(18)35(6)27(37)34(23)5)36-22-10-20(28)19(16-11-30-33(4)13-16)9-21(22)31-26(36)24-12-29-14-32(24)3/h7-15H,1-6H3.
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-propan-2-ylbenzimidazol-2-one?
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 has a molecular weight of 498.57 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 9 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-propan-2-ylbenzimidazol-2-one is sourced from PubChem (CID 177184658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).