Geometry & MOs

Info

ID:

445416

PubChem CID:

135266929

Reduced:

ClO3F6N8H41C42 (1)

Stoich.:

AB3C6D8E41F42 (1)

Weight, g/mol:

757.23667

ΔHf, kcal/mol:

-251.38

Dipole, Da:

4.68

IP(EA), eV:

 -8.34(-0.94)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(1S)-1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)pyridin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[[(1R,4Z,5S)-4-(1-amino-2,2-difluoroethylidene)-2,2-difluoro-3-bicyclo[3.2.0]heptanylidene]amino]acetamide

Drug info:

PubChemData

Smile

CC(C)(C#CC1=NC(=C(C=C1)C2=C3C(=C(C=C2)Cl)C(=NN3C)NC(=O)CN4CCCC4)[C@H](CC5=CC(=CC(=C5)F)F)NC(=O)CN=C6/C(=C(/C(F)F)\N)/[C@H]7C[C@H]7C6(F)F)O

DOS

IR

Vibrations