Geometry & MOs

Info

ID:

443851

PubChem CID:

135260161

Reduced:

ClO2F6N8H31C38 (1)

Stoich.:

AB2C6D8E31F38 (1)

Weight, g/mol:

728.184969

ΔHf, kcal/mol:

-153.08

Dipole, Da:

6.96

IP(EA), eV:

 -8.48(-1.17)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[1-[3-(3-amino-5-chloro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)pyridin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide

Drug info:

PubChemData

Smile

CC(C)(C#CC1=NC(=C(C=C1)C2=C3C(=C(C=C2)Cl)C(=NN3C)NCC#N)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