Geometry & MOs

Info

ID:

443838

PubChem CID:

135260143

Reduced:

ClSO4F7N8H32C37 (1)

Stoich.:

ABC4D7E8F32G37 (1)

Weight, g/mol:

759.195948

ΔHf, kcal/mol:

-328.12

Dipole, Da:

8.12

IP(EA), eV:

 -8.45(-1.0)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[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-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide

Drug info:

PubChemData

Smile

CC(C)(C#CC1=C(C=C(C(=N1)C(CC2=CC(=CC(=C2)F)F)NC(=O)CN3C4=C([C@H]5C[C@H]5C4(F)F)C(=N3)C(F)(F)F)C6=C7C(=C(C=C6)Cl)C(=NN7C)NS(=O)(=O)C)N)O

DOS

IR

Vibrations