Geometry & MOs

Info

ID:

443852

PubChem CID:

135260162

Reduced:

ClO2F6N8H27C34 (1)

Stoich.:

AB2C6D8E27F34 (1)

Weight, g/mol:

630.23778

ΔHf, kcal/mol:

-159.59

Dipole, Da:

5.34

IP(EA), eV:

 -9.22(-1.46)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[3-(2,2,2-trifluoroethylamino)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]pyridin-2-yl]ethyl]carbamic acid

Drug info:

PubChemData

Smile

CC(C)(C#CC1=NC(=C(C=C1)C2=CC=C(N3C2=NN=C3N)Cl)C(CC4=CC(=CC(=C4)F)F)NC(=O)CN5C6=C([C@H]7C[C@H]7C6(F)F)C(=N5)C(F)F)O

DOS

IR

Vibrations