Geometry & MOs

Info

ID:

445455

PubChem CID:

135267139

Reduced:

ClO3F6N8H39C40 (1)

Stoich.:

AB3C6D8E39F40 (1)

Weight, g/mol:

881.199713

ΔHf, kcal/mol:

-245.49

Dipole, Da:

6.29

IP(EA), eV:

 -8.22(-0.88)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-5-methoxypyridin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,5R)-6,6-difluoro-10-(trifluoromethyl)-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]acetamide

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations