Geometry & MOs

Info

ID:

445456

PubChem CID:

135267144

Reduced:

ClSO5F7N7H35C39 (1)

Stoich.:

ABC5D7E7F35G39 (1)

Weight, g/mol:

869.179727

ΔHf, kcal/mol:

-381.06

Dipole, Da:

10.66

IP(EA), eV:

 -8.58(-1.2)

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-(4-fluoro-3-hydroxy-3-methylbut-1-ynyl)pyridin-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=C(C=C(C(=N1)[C@H](CC2=CC(=CC(=C2)F)F)NC(=O)CN3C4=C([C@H]5CC[C@H]5C4(F)F)C(=N3)C(F)(F)F)C6=C7C(=C(C=C6)Cl)C(=NN7C)NS(=O)(=O)C)OC)O

DOS

IR

Vibrations