2-[3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-(1,2-oxazol-4-yl)phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one

C22H17F3N6O2 — CID 166079388

IUPAC2-[3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-(1,2-oxazol-4-yl)phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
SMILESC[C@@H](c1cc(-c2cnoc2)cc(-n2cc3c(C(F)(F)F)cccn3c2=O)c1)c1nncn1C
InChIInChI=1S/C22H17F3N6O2/c1-13(20-28-26-12-29(20)2)14-6-15(16-9-27-33-11-16)8-17(7-14)31-10-19-18(22(23,24)25)4-3-5-30(19)21(31)32/h3-13H,1-2H3/t13-/m0/s1
InChIKeyKXIZYRXYRXJLTH-ZDUSSCGKSA-N
MW454.41 g/mol
LogP4.04
Rot. Bonds4

About 2-[3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-(1,2-oxazol-4-yl)phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one

2-[3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-(1,2-oxazol-4-yl)phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (PubChem CID 166079388) has the molecular formula C22H17F3N6O2 and a molecular weight of 454.41 g/mol. Its IUPAC name is 2-[3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-(1,2-oxazol-4-yl)phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one.

Molecular Properties

Compound Name2-[3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-(1,2-oxazol-4-yl)phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
PubChem CID166079388
Molecular FormulaC22H17F3N6O2
Molecular Weight454.41 g/mol
Exact Mass454.14
IUPAC Name2-[3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-(1,2-oxazol-4-yl)phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
SMILESC[C@@H](c1cc(-c2cnoc2)cc(-n2cc3c(C(F)(F)F)cccn3c2=O)c1)c1nncn1C
InChIInChI=1S/C22H17F3N6O2/c1-13(20-28-26-12-29(20)2)14-6-15(16-9-27-33-11-16)8-17(7-14)31-10-19-18(22(23,24)25)4-3-5-30(19)21(31)32/h3-13H,1-2H3/t13-/m0/s1
InChIKeyKXIZYRXYRXJLTH-ZDUSSCGKSA-N
XLogP4.04
TPSA83.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.41
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-(1,2-oxazol-4-yl)phenyl]-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-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-(1,2-oxazol-4-yl)phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The IUPAC name of 2-[3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-(1,2-oxazol-4-yl)phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (CID 166079388) is 2-[3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-(1,2-oxazol-4-yl)phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one.
What is the SMILES notation for 2-[3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-(1,2-oxazol-4-yl)phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The canonical SMILES for 2-[3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-(1,2-oxazol-4-yl)phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is C[C@@H](c1cc(-c2cnoc2)cc(-n2cc3c(C(F)(F)F)cccn3c2=O)c1)c1nncn1C.
What is the InChIKey of 2-[3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-(1,2-oxazol-4-yl)phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The InChIKey is KXIZYRXYRXJLTH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H17F3N6O2/c1-13(20-28-26-12-29(20)2)14-6-15(16-9-27-33-11-16)8-17(7-14)31-10-19-18(22(23,24)25)4-3-5-30(19)21(31)32/h3-13H,1-2H3/t13-/m0/s1.
What are the key properties of 2-[3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-(1,2-oxazol-4-yl)phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
2-[3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-(1,2-oxazol-4-yl)phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one has a molecular weight of 454.41 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-5-(1,2-oxazol-4-yl)phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is sourced from PubChem (CID 166079388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).