Geometry & MOs

Info

ID:

445451

PubChem CID:

135267134

Reduced:

ClSO4F6N7H34C37 (1)

Stoich.:

ABC4D6E7F34G37 (1)

Weight, g/mol:

710.224021

ΔHf, kcal/mol:

-304.25

Dipole, Da:

4.94

IP(EA), eV:

 -8.71(-1.17)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyridin-2-yl]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

CC1CC2=C(C1(F)F)N(N=C2C(F)F)CC(=O)N[C@@H](CC3=CC(=CC(=C3)F)F)C4=C(C=CC(=N4)C#CC(C)(C)O)C5=C6C(=C(C=C5)Cl)C(=NN6C)NS(=O)(=O)C

DOS

IR

Vibrations