2-[3-[(R)-cyclobutyl-(4-methyl-3H-1,2,4-triazol-4-ium-3-yl)methyl]phenyl]-6-[(3-fluoro-3-methylazetidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one

C27H29F4N6O+ — CID 166079134

IUPAC2-[3-[(R)-cyclobutyl-(4-methyl-3H-1,2,4-triazol-4-ium-3-yl)methyl]phenyl]-6-[(3-fluoro-3-methylazetidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
SMILESC[N+]1=CN=NC1[C@@H](c1cccc(-n2cc3c(C(F)(F)F)cc(CN4CC(C)(F)C4)cn3c2=O)c1)C1CCC1
InChIInChI=1S/C27H29F4N6O/c1-26(28)14-35(15-26)11-17-9-21(27(29,30)31)22-13-36(25(38)37(22)12-17)20-8-4-7-19(10-20)23(18-5-3-6-18)24-33-32-16-34(24)2/h4,7-10,12-13,16,18,23-24H,3,5-6,11,14-15H2,1-2H3/q+1/t23-,24?/m1/s1
InChIKeyXKYXMIJTFKUTPL-MIHMCVIASA-N
MW529.56 g/mol
LogP5.00
Rot. Bonds6

About 2-[3-[(R)-cyclobutyl-(4-methyl-3H-1,2,4-triazol-4-ium-3-yl)methyl]phenyl]-6-[(3-fluoro-3-methylazetidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one

2-[3-[(R)-cyclobutyl-(4-methyl-3H-1,2,4-triazol-4-ium-3-yl)methyl]phenyl]-6-[(3-fluoro-3-methylazetidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (PubChem CID 166079134) has the molecular formula C27H29F4N6O+ and a molecular weight of 529.56 g/mol. Its IUPAC name is 2-[3-[(R)-cyclobutyl-(4-methyl-3H-1,2,4-triazol-4-ium-3-yl)methyl]phenyl]-6-[(3-fluoro-3-methylazetidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one.

Molecular Properties

Compound Name2-[3-[(R)-cyclobutyl-(4-methyl-3H-1,2,4-triazol-4-ium-3-yl)methyl]phenyl]-6-[(3-fluoro-3-methylazetidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
PubChem CID166079134
Molecular FormulaC27H29F4N6O+
Molecular Weight529.56 g/mol
Exact Mass529.23
IUPAC Name2-[3-[(R)-cyclobutyl-(4-methyl-3H-1,2,4-triazol-4-ium-3-yl)methyl]phenyl]-6-[(3-fluoro-3-methylazetidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
SMILESC[N+]1=CN=NC1[C@@H](c1cccc(-n2cc3c(C(F)(F)F)cc(CN4CC(C)(F)C4)cn3c2=O)c1)C1CCC1
InChIInChI=1S/C27H29F4N6O/c1-26(28)14-35(15-26)11-17-9-21(27(29,30)31)22-13-36(25(38)37(22)12-17)20-8-4-7-19(10-20)23(18-5-3-6-18)24-33-32-16-34(24)2/h4,7-10,12-13,16,18,23-24H,3,5-6,11,14-15H2,1-2H3/q+1/t23-,24?/m1/s1
InChIKeyXKYXMIJTFKUTPL-MIHMCVIASA-N
XLogP5.00
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.56
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[3-[(R)-cyclobutyl-(4-methyl-3H-1,2,4-triazol-4-ium-3-yl)methyl]phenyl]-6-[(3-fluoro-3-methylazetidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(R)-cyclobutyl-(4-methyl-3H-1,2,4-triazol-4-ium-3-yl)methyl]phenyl]-6-[(3-fluoro-3-methylazetidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The IUPAC name of 2-[3-[(R)-cyclobutyl-(4-methyl-3H-1,2,4-triazol-4-ium-3-yl)methyl]phenyl]-6-[(3-fluoro-3-methylazetidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (CID 166079134) is 2-[3-[(R)-cyclobutyl-(4-methyl-3H-1,2,4-triazol-4-ium-3-yl)methyl]phenyl]-6-[(3-fluoro-3-methylazetidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one.
What is the SMILES notation for 2-[3-[(R)-cyclobutyl-(4-methyl-3H-1,2,4-triazol-4-ium-3-yl)methyl]phenyl]-6-[(3-fluoro-3-methylazetidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The canonical SMILES for 2-[3-[(R)-cyclobutyl-(4-methyl-3H-1,2,4-triazol-4-ium-3-yl)methyl]phenyl]-6-[(3-fluoro-3-methylazetidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is C[N+]1=CN=NC1[C@@H](c1cccc(-n2cc3c(C(F)(F)F)cc(CN4CC(C)(F)C4)cn3c2=O)c1)C1CCC1.
What is the InChIKey of 2-[3-[(R)-cyclobutyl-(4-methyl-3H-1,2,4-triazol-4-ium-3-yl)methyl]phenyl]-6-[(3-fluoro-3-methylazetidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The InChIKey is XKYXMIJTFKUTPL-MIHMCVIASA-N. The full InChI is InChI=1S/C27H29F4N6O/c1-26(28)14-35(15-26)11-17-9-21(27(29,30)31)22-13-36(25(38)37(22)12-17)20-8-4-7-19(10-20)23(18-5-3-6-18)24-33-32-16-34(24)2/h4,7-10,12-13,16,18,23-24H,3,5-6,11,14-15H2,1-2H3/q+1/t23-,24?/m1/s1.
What are the key properties of 2-[3-[(R)-cyclobutyl-(4-methyl-3H-1,2,4-triazol-4-ium-3-yl)methyl]phenyl]-6-[(3-fluoro-3-methylazetidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
2-[3-[(R)-cyclobutyl-(4-methyl-3H-1,2,4-triazol-4-ium-3-yl)methyl]phenyl]-6-[(3-fluoro-3-methylazetidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one has a molecular weight of 529.56 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(R)-cyclobutyl-(4-methyl-3H-1,2,4-triazol-4-ium-3-yl)methyl]phenyl]-6-[(3-fluoro-3-methylazetidin-1-yl)methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is sourced from PubChem (CID 166079134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).