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

C28H26F3N9O — CID 177184508

IUPAC4-(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
SMILESCn1cc(-c2cc3nc(-c4cncn4C)n(-c4cc(N5CCC5)c5c(c4)n(C)c(=O)n5C)c3cc2C(F)(F)F)cn1
InChIInChI=1S/C28H26F3N9O/c1-35-15-32-13-24(35)26-34-20-10-18(16-12-33-36(2)14-16)19(28(29,30)31)11-21(20)40(26)17-8-22-25(38(4)27(41)37(22)3)23(9-17)39-6-5-7-39/h8-15H,5-7H2,1-4H3
InChIKeyPAUMCZKWUWXOPG-UHFFFAOYSA-N
MW561.57 g/mol
LogP4.25
Rot. Bonds4

About 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

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 (PubChem CID 177184508) has the molecular formula C28H26F3N9O and a molecular weight of 561.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID177184508
Molecular FormulaC28H26F3N9O
Molecular Weight561.57 g/mol
Exact Mass561.22
IUPAC Name4-(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
SMILESCn1cc(-c2cc3nc(-c4cncn4C)n(-c4cc(N5CCC5)c5c(c4)n(C)c(=O)n5C)c3cc2C(F)(F)F)cn1
InChIInChI=1S/C28H26F3N9O/c1-35-15-32-13-24(35)26-34-20-10-18(16-12-33-36(2)14-16)19(28(29,30)31)11-21(20)40(26)17-8-22-25(38(4)27(41)37(22)3)23(9-17)39-6-5-7-39/h8-15H,5-7H2,1-4H3
InChIKeyPAUMCZKWUWXOPG-UHFFFAOYSA-N
XLogP4.25
TPSA83.63 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.57
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1cc(-c2cc3nc(-c4cncn4C)n(-c4cc(N5CCC5)c5c(c4)n(C)c(=O)n5C)c3cc2C(F)(F)F)cn1.
What is the InChIKey of 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?
The InChIKey is PAUMCZKWUWXOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N9O/c1-35-15-32-13-24(35)26-34-20-10-18(16-12-33-36(2)14-16)19(28(29,30)31)11-21(20)40(26)17-8-22-25(38(4)27(41)37(22)3)23(9-17)39-6-5-7-39/h8-15H,5-7H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 561.57 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177184508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).