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

C27H25FN8O — CID 177184470

IUPAC4-cyclopropyl-6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethylbenzimidazol-2-one
SMILESCn1cc(-c2cc3nc(-c4cncn4C)n(-c4cc(C5CC5)c5c(c4)n(C)c(=O)n5C)c3cc2F)cn1
InChIInChI=1S/C27H25FN8O/c1-32-14-29-12-24(32)26-31-21-9-18(16-11-30-33(2)13-16)20(28)10-22(21)36(26)17-7-19(15-5-6-15)25-23(8-17)34(3)27(37)35(25)4/h7-15H,5-6H2,1-4H3
InChIKeyFCNZUQXIPIUXRL-UHFFFAOYSA-N
MW496.55 g/mol
LogP4.03
Rot. Bonds4

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

4-cyclopropyl-6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethylbenzimidazol-2-one (PubChem CID 177184470) has the molecular formula C27H25FN8O and a molecular weight of 496.55 g/mol. Its IUPAC name is 4-cyclopropyl-6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name4-cyclopropyl-6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethylbenzimidazol-2-one
PubChem CID177184470
Molecular FormulaC27H25FN8O
Molecular Weight496.55 g/mol
Exact Mass496.21
IUPAC Name4-cyclopropyl-6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethylbenzimidazol-2-one
SMILESCn1cc(-c2cc3nc(-c4cncn4C)n(-c4cc(C5CC5)c5c(c4)n(C)c(=O)n5C)c3cc2F)cn1
InChIInChI=1S/C27H25FN8O/c1-32-14-29-12-24(32)26-31-21-9-18(16-11-30-33(2)13-16)20(28)10-22(21)36(26)17-7-19(15-5-6-15)25-23(8-17)34(3)27(37)35(25)4/h7-15H,5-6H2,1-4H3
InChIKeyFCNZUQXIPIUXRL-UHFFFAOYSA-N
XLogP4.03
TPSA80.39 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.55
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethylbenzimidazol-2-one?
The IUPAC name of 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) is 4-cyclopropyl-6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethylbenzimidazol-2-one.
What is the SMILES notation for 4-cyclopropyl-6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethylbenzimidazol-2-one?
The canonical SMILES for 4-cyclopropyl-6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethylbenzimidazol-2-one is Cn1cc(-c2cc3nc(-c4cncn4C)n(-c4cc(C5CC5)c5c(c4)n(C)c(=O)n5C)c3cc2F)cn1.
What is the InChIKey of 4-cyclopropyl-6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethylbenzimidazol-2-one?
The InChIKey is FCNZUQXIPIUXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN8O/c1-32-14-29-12-24(32)26-31-21-9-18(16-11-30-33(2)13-16)20(28)10-22(21)36(26)17-7-19(15-5-6-15)25-23(8-17)34(3)27(37)35(25)4/h7-15H,5-6H2,1-4H3.
What are the key properties of 4-cyclopropyl-6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethylbenzimidazol-2-one?
4-cyclopropyl-6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethylbenzimidazol-2-one has a molecular weight of 496.55 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-6-[6-fluoro-2-(3-methylimidazol-4-yl)-5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 177184470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).