Geometry & MOs

Info

ID:

445434

PubChem CID:

135267030

Reduced:

SO4F6N8H36C37 (1)

Stoich.:

AB4C6D8E36F37 (1)

Weight, g/mol:

765.266221

ΔHf, kcal/mol:

-251.78

Dipole, Da:

1.96

IP(EA), eV:

 -9.02(-1.13)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(1S)-1-[3-(3-amino-1-methylindazol-7-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)pyridin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,4S)-3-ethenylidene-5,5-difluoro-1-methyl-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]non-8-en-7-yl]acetamide

Drug info:

PubChemData

Smile

CC1CC=C(C2=C1C(=NN2C)NS(=O)(=O)N)C3=C(N=C(C=C3)C#CC(C)(C)O)C(CC4=CC(=CC(=C4)F)F)NC(=O)CN5C6=C([C@H]7C[C@H]7C6(F)F)C(=N5)C(F)F

DOS

IR

Vibrations