Geometry & MOs

Info

ID:

445417

PubChem CID:

135266932

Reduced:

ClO2F6N7H34C37 (1)

Stoich.:

AB2C6D7E34F37 (1)

Weight, g/mol:

829.257799

ΔHf, kcal/mol:

-220.33

Dipole, Da:

5.58

IP(EA), eV:

 -8.26(-0.88)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C)(C#CC1=NC(=C(C=C1)C2=C3C(=C(C=C2)Cl)C(=NN3C)N)[C@H](CC4=CC(=CC(=C4)F)F)NC(=O)CN=C5/C(=C(/C(F)F)\N)/[C@H]6CC[C@H]6C5(F)F)O

DOS

IR

Vibrations