3-[6-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]-5-[(S)-cyclobutyl-(3-methyl-1,3-diaza-5-azoniaspiro[4.6]undecan-4-yl)methyl]benzonitrile

C36H45F3N7O+ — CID 166079056

IUPAC3-[6-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]-5-[(S)-cyclobutyl-(3-methyl-1,3-diaza-5-azoniaspiro[4.6]undecan-4-yl)methyl]benzonitrile
SMILESCN1CN[N+]2(CCCCCC2)C1[C@H](c1cc(C#N)cc(-n2cc3c(C(F)(F)F)cc(CN4CCC5(CC5)C4)cn3c2=O)c1)C1CCC1
InChIInChI=1S/C36H45F3N7O/c1-42-24-41-46(13-4-2-3-5-14-46)33(42)32(27-7-6-8-27)28-15-25(19-40)16-29(18-28)44-22-31-30(36(37,38)39)17-26(21-45(31)34(44)47)20-43-12-11-35(23-43)9-10-35/h15-18,21-22,27,32-33,41H,2-14,20,23-24H2,1H3/q+1/t32-,33?/m0/s1
InChIKeyFXTKKHXXFLVEOO-JEFWXSHNSA-N
MW648.80 g/mol
LogP5.97
Rot. Bonds6

About 3-[6-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]-5-[(S)-cyclobutyl-(3-methyl-1,3-diaza-5-azoniaspiro[4.6]undecan-4-yl)methyl]benzonitrile

3-[6-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]-5-[(S)-cyclobutyl-(3-methyl-1,3-diaza-5-azoniaspiro[4.6]undecan-4-yl)methyl]benzonitrile (PubChem CID 166079056) has the molecular formula C36H45F3N7O+ and a molecular weight of 648.80 g/mol. Its IUPAC name is 3-[6-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]-5-[(S)-cyclobutyl-(3-methyl-1,3-diaza-5-azoniaspiro[4.6]undecan-4-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-[6-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]-5-[(S)-cyclobutyl-(3-methyl-1,3-diaza-5-azoniaspiro[4.6]undecan-4-yl)methyl]benzonitrile
PubChem CID166079056
Molecular FormulaC36H45F3N7O+
Molecular Weight648.80 g/mol
Exact Mass648.36
IUPAC Name3-[6-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]-5-[(S)-cyclobutyl-(3-methyl-1,3-diaza-5-azoniaspiro[4.6]undecan-4-yl)methyl]benzonitrile
SMILESCN1CN[N+]2(CCCCCC2)C1[C@H](c1cc(C#N)cc(-n2cc3c(C(F)(F)F)cc(CN4CCC5(CC5)C4)cn3c2=O)c1)C1CCC1
InChIInChI=1S/C36H45F3N7O/c1-42-24-41-46(13-4-2-3-5-14-46)33(42)32(27-7-6-8-27)28-15-25(19-40)16-29(18-28)44-22-31-30(36(37,38)39)17-26(21-45(31)34(44)47)20-43-12-11-35(23-43)9-10-35/h15-18,21-22,27,32-33,41H,2-14,20,23-24H2,1H3/q+1/t32-,33?/m0/s1
InChIKeyFXTKKHXXFLVEOO-JEFWXSHNSA-N
XLogP5.97
TPSA68.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.80
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]-5-[(S)-cyclobutyl-(3-methyl-1,3-diaza-5-azoniaspiro[4.6]undecan-4-yl)methyl]benzonitrile?
The IUPAC name of 3-[6-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]-5-[(S)-cyclobutyl-(3-methyl-1,3-diaza-5-azoniaspiro[4.6]undecan-4-yl)methyl]benzonitrile (CID 166079056) is 3-[6-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]-5-[(S)-cyclobutyl-(3-methyl-1,3-diaza-5-azoniaspiro[4.6]undecan-4-yl)methyl]benzonitrile.
What is the SMILES notation for 3-[6-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]-5-[(S)-cyclobutyl-(3-methyl-1,3-diaza-5-azoniaspiro[4.6]undecan-4-yl)methyl]benzonitrile?
The canonical SMILES for 3-[6-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]-5-[(S)-cyclobutyl-(3-methyl-1,3-diaza-5-azoniaspiro[4.6]undecan-4-yl)methyl]benzonitrile is CN1CN[N+]2(CCCCCC2)C1[C@H](c1cc(C#N)cc(-n2cc3c(C(F)(F)F)cc(CN4CCC5(CC5)C4)cn3c2=O)c1)C1CCC1.
What is the InChIKey of 3-[6-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]-5-[(S)-cyclobutyl-(3-methyl-1,3-diaza-5-azoniaspiro[4.6]undecan-4-yl)methyl]benzonitrile?
The InChIKey is FXTKKHXXFLVEOO-JEFWXSHNSA-N. The full InChI is InChI=1S/C36H45F3N7O/c1-42-24-41-46(13-4-2-3-5-14-46)33(42)32(27-7-6-8-27)28-15-25(19-40)16-29(18-28)44-22-31-30(36(37,38)39)17-26(21-45(31)34(44)47)20-43-12-11-35(23-43)9-10-35/h15-18,21-22,27,32-33,41H,2-14,20,23-24H2,1H3/q+1/t32-,33?/m0/s1.
What are the key properties of 3-[6-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]-5-[(S)-cyclobutyl-(3-methyl-1,3-diaza-5-azoniaspiro[4.6]undecan-4-yl)methyl]benzonitrile?
3-[6-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]-5-[(S)-cyclobutyl-(3-methyl-1,3-diaza-5-azoniaspiro[4.6]undecan-4-yl)methyl]benzonitrile has a molecular weight of 648.80 g/mol, XLogP of 5.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]-5-[(S)-cyclobutyl-(3-methyl-1,3-diaza-5-azoniaspiro[4.6]undecan-4-yl)methyl]benzonitrile is sourced from PubChem (CID 166079056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).