3-[6-(5-azaspiro[2.3]hexan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]-5-[(R)-cyclobutyl-(4-methyl-2,3-dihydro-1H-1,2,4-triazol-4-ium-3-yl)methyl]benzonitrile

C29H31F3N7O+ — CID 166079645

IUPAC3-[6-(5-azaspiro[2.3]hexan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]-5-[(R)-cyclobutyl-(4-methyl-2,3-dihydro-1H-1,2,4-triazol-4-ium-3-yl)methyl]benzonitrile
SMILESC[N+]1=CNNC1[C@@H](c1cc(C#N)cc(-n2cc3c(C(F)(F)F)cc(CN4CC5(CC5)C4)cn3c2=O)c1)C1CCC1
InChIInChI=1S/C29H30F3N7O/c1-36-17-34-35-26(36)25(20-3-2-4-20)21-7-18(11-33)8-22(10-21)38-14-24-23(29(30,31)32)9-19(13-39(24)27(38)40)12-37-15-28(16-37)5-6-28/h7-10,13-14,17,20,25-26,35H,2-6,12,15-16H2,1H3/p+1/t25-,26?/m1/s1
InChIKeyDMTDGSRGDAKWRL-DCWQJPKNSA-O
MW550.61 g/mol
LogP3.56
Rot. Bonds6

About 3-[6-(5-azaspiro[2.3]hexan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]-5-[(R)-cyclobutyl-(4-methyl-2,3-dihydro-1H-1,2,4-triazol-4-ium-3-yl)methyl]benzonitrile

3-[6-(5-azaspiro[2.3]hexan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]-5-[(R)-cyclobutyl-(4-methyl-2,3-dihydro-1H-1,2,4-triazol-4-ium-3-yl)methyl]benzonitrile (PubChem CID 166079645) has the molecular formula C29H31F3N7O+ and a molecular weight of 550.61 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-[(R)-cyclobutyl-(4-methyl-2,3-dihydro-1H-1,2,4-triazol-4-ium-3-yl)methyl]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-[(R)-cyclobutyl-(4-methyl-2,3-dihydro-1H-1,2,4-triazol-4-ium-3-yl)methyl]benzonitrile
PubChem CID166079645
Molecular FormulaC29H31F3N7O+
Molecular Weight550.61 g/mol
Exact Mass550.25
IUPAC Name3-[6-(5-azaspiro[2.3]hexan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]-5-[(R)-cyclobutyl-(4-methyl-2,3-dihydro-1H-1,2,4-triazol-4-ium-3-yl)methyl]benzonitrile
SMILESC[N+]1=CNNC1[C@@H](c1cc(C#N)cc(-n2cc3c(C(F)(F)F)cc(CN4CC5(CC5)C4)cn3c2=O)c1)C1CCC1
InChIInChI=1S/C29H30F3N7O/c1-36-17-34-35-26(36)25(20-3-2-4-20)21-7-18(11-33)8-22(10-21)38-14-24-23(29(30,31)32)9-19(13-39(24)27(38)40)12-37-15-28(16-37)5-6-28/h7-10,13-14,17,20,25-26,35H,2-6,12,15-16H2,1H3/p+1/t25-,26?/m1/s1
InChIKeyDMTDGSRGDAKWRL-DCWQJPKNSA-O
XLogP3.56
TPSA80.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.61
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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-[(R)-cyclobutyl-(4-methyl-2,3-dihydro-1H-1,2,4-triazol-4-ium-3-yl)methyl]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-[(R)-cyclobutyl-(4-methyl-2,3-dihydro-1H-1,2,4-triazol-4-ium-3-yl)methyl]benzonitrile (CID 166079645) is 3-[6-(5-azaspiro[2.3]hexan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]-5-[(R)-cyclobutyl-(4-methyl-2,3-dihydro-1H-1,2,4-triazol-4-ium-3-yl)methyl]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-[(R)-cyclobutyl-(4-methyl-2,3-dihydro-1H-1,2,4-triazol-4-ium-3-yl)methyl]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-[(R)-cyclobutyl-(4-methyl-2,3-dihydro-1H-1,2,4-triazol-4-ium-3-yl)methyl]benzonitrile is C[N+]1=CNNC1[C@@H](c1cc(C#N)cc(-n2cc3c(C(F)(F)F)cc(CN4CC5(CC5)C4)cn3c2=O)c1)C1CCC1.
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-[(R)-cyclobutyl-(4-methyl-2,3-dihydro-1H-1,2,4-triazol-4-ium-3-yl)methyl]benzonitrile?
The InChIKey is DMTDGSRGDAKWRL-DCWQJPKNSA-O. The full InChI is InChI=1S/C29H30F3N7O/c1-36-17-34-35-26(36)25(20-3-2-4-20)21-7-18(11-33)8-22(10-21)38-14-24-23(29(30,31)32)9-19(13-39(24)27(38)40)12-37-15-28(16-37)5-6-28/h7-10,13-14,17,20,25-26,35H,2-6,12,15-16H2,1H3/p+1/t25-,26?/m1/s1.
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-[(R)-cyclobutyl-(4-methyl-2,3-dihydro-1H-1,2,4-triazol-4-ium-3-yl)methyl]benzonitrile?
3-[6-(5-azaspiro[2.3]hexan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]-5-[(R)-cyclobutyl-(4-methyl-2,3-dihydro-1H-1,2,4-triazol-4-ium-3-yl)methyl]benzonitrile has a molecular weight of 550.61 g/mol, XLogP of 3.56, 6 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-[(R)-cyclobutyl-(4-methyl-2,3-dihydro-1H-1,2,4-triazol-4-ium-3-yl)methyl]benzonitrile is sourced from PubChem (CID 166079645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).