3-[6-(5-azaspiro[2.3]hexan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]-5-(2-cyclobutyl-1,7-dimethyl-4,5-diaza-7-azoniaspiro[2.4]hept-6-en-2-yl)benzonitrile

C31H33F3N7O+ — CID 166078933

IUPAC3-[6-(5-azaspiro[2.3]hexan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]-5-(2-cyclobutyl-1,7-dimethyl-4,5-diaza-7-azoniaspiro[2.4]hept-6-en-2-yl)benzonitrile
SMILESCC1C(c2cc(C#N)cc(-n3cc4c(C(F)(F)F)cc(CN5CC6(CC6)C5)cn4c3=O)c2)(C2CCC2)C12NNC=[N+]2C
InChIInChI=1S/C31H32F3N7O/c1-19-29(22-4-3-5-22,30(19)37-36-18-38(30)2)23-8-20(12-35)9-24(11-23)40-15-26-25(31(32,33)34)10-21(14-41(26)27(40)42)13-39-16-28(17-39)6-7-28/h8-11,14-15,18-19,22,37H,3-7,13,16-17H2,1-2H3/p+1
InChIKeyKLMGAPOOVDSIRB-UHFFFAOYSA-O
MW576.65 g/mol
LogP3.74
Rot. Bonds5

About 3-[6-(5-azaspiro[2.3]hexan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]-5-(2-cyclobutyl-1,7-dimethyl-4,5-diaza-7-azoniaspiro[2.4]hept-6-en-2-yl)benzonitrile

3-[6-(5-azaspiro[2.3]hexan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]-5-(2-cyclobutyl-1,7-dimethyl-4,5-diaza-7-azoniaspiro[2.4]hept-6-en-2-yl)benzonitrile (PubChem CID 166078933) has the molecular formula C31H33F3N7O+ and a molecular weight of 576.65 g/mol. Its IUPAC name is 3-[6-(5-azaspiro[2.3]hexan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]-5-(2-cyclobutyl-1,7-dimethyl-4,5-diaza-7-azoniaspiro[2.4]hept-6-en-2-yl)benzonitrile.

Molecular Properties

Compound Name3-[6-(5-azaspiro[2.3]hexan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]-5-(2-cyclobutyl-1,7-dimethyl-4,5-diaza-7-azoniaspiro[2.4]hept-6-en-2-yl)benzonitrile
PubChem CID166078933
Molecular FormulaC31H33F3N7O+
Molecular Weight576.65 g/mol
Exact Mass576.27
IUPAC Name3-[6-(5-azaspiro[2.3]hexan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]-5-(2-cyclobutyl-1,7-dimethyl-4,5-diaza-7-azoniaspiro[2.4]hept-6-en-2-yl)benzonitrile
SMILESCC1C(c2cc(C#N)cc(-n3cc4c(C(F)(F)F)cc(CN5CC6(CC6)C5)cn4c3=O)c2)(C2CCC2)C12NNC=[N+]2C
InChIInChI=1S/C31H32F3N7O/c1-19-29(22-4-3-5-22,30(19)37-36-18-38(30)2)23-8-20(12-35)9-24(11-23)40-15-26-25(31(32,33)34)10-21(14-41(26)27(40)42)13-39-16-28(17-39)6-7-28/h8-11,14-15,18-19,22,37H,3-7,13,16-17H2,1-2H3/p+1
InChIKeyKLMGAPOOVDSIRB-UHFFFAOYSA-O
XLogP3.74
TPSA80.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.65
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-[6-(5-azaspiro[2.3]hexan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]-5-(2-cyclobutyl-1,7-dimethyl-4,5-diaza-7-azoniaspiro[2.4]hept-6-en-2-yl)benzonitrile 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 3-[6-(5-azaspiro[2.3]hexan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]-5-(2-cyclobutyl-1,7-dimethyl-4,5-diaza-7-azoniaspiro[2.4]hept-6-en-2-yl)benzonitrile?
The IUPAC name of 3-[6-(5-azaspiro[2.3]hexan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]-5-(2-cyclobutyl-1,7-dimethyl-4,5-diaza-7-azoniaspiro[2.4]hept-6-en-2-yl)benzonitrile (CID 166078933) is 3-[6-(5-azaspiro[2.3]hexan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]-5-(2-cyclobutyl-1,7-dimethyl-4,5-diaza-7-azoniaspiro[2.4]hept-6-en-2-yl)benzonitrile.
What is the SMILES notation for 3-[6-(5-azaspiro[2.3]hexan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]-5-(2-cyclobutyl-1,7-dimethyl-4,5-diaza-7-azoniaspiro[2.4]hept-6-en-2-yl)benzonitrile?
The canonical SMILES for 3-[6-(5-azaspiro[2.3]hexan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]-5-(2-cyclobutyl-1,7-dimethyl-4,5-diaza-7-azoniaspiro[2.4]hept-6-en-2-yl)benzonitrile is CC1C(c2cc(C#N)cc(-n3cc4c(C(F)(F)F)cc(CN5CC6(CC6)C5)cn4c3=O)c2)(C2CCC2)C12NNC=[N+]2C.
What is the InChIKey of 3-[6-(5-azaspiro[2.3]hexan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]-5-(2-cyclobutyl-1,7-dimethyl-4,5-diaza-7-azoniaspiro[2.4]hept-6-en-2-yl)benzonitrile?
The InChIKey is KLMGAPOOVDSIRB-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H32F3N7O/c1-19-29(22-4-3-5-22,30(19)37-36-18-38(30)2)23-8-20(12-35)9-24(11-23)40-15-26-25(31(32,33)34)10-21(14-41(26)27(40)42)13-39-16-28(17-39)6-7-28/h8-11,14-15,18-19,22,37H,3-7,13,16-17H2,1-2H3/p+1.
What are the key properties of 3-[6-(5-azaspiro[2.3]hexan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]-5-(2-cyclobutyl-1,7-dimethyl-4,5-diaza-7-azoniaspiro[2.4]hept-6-en-2-yl)benzonitrile?
3-[6-(5-azaspiro[2.3]hexan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]-5-(2-cyclobutyl-1,7-dimethyl-4,5-diaza-7-azoniaspiro[2.4]hept-6-en-2-yl)benzonitrile has a molecular weight of 576.65 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(5-azaspiro[2.3]hexan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]-5-(2-cyclobutyl-1,7-dimethyl-4,5-diaza-7-azoniaspiro[2.4]hept-6-en-2-yl)benzonitrile is sourced from PubChem (CID 166078933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).