Geometry & MOs

Info

ID:

445441

PubChem CID:

135267068

Reduced:

SO4N7F8H33C38 (1)

Stoich.:

AB4C7D8E33F38 (1)

Weight, g/mol:

840.223228

ΔHf, kcal/mol:

-370.71

Dipole, Da:

11.53

IP(EA), eV:

 -8.46(-1.15)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-(3-acetamido-4-ethenyl-6,6-difluoro-4,5-dihydrocyclopenta[c]pyrazol-1-yl)-N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)pyridin-2-yl]-2-(3,5-difluorophenyl)ethyl]acetamide

Drug info:

PubChemData

Smile

CC(C)(C#CC1=NC(=C(C=C1)C2=C3C(=C(C=C2)F)C(=NN3C)NS(=O)(=O)C)[C@H](CC4=CC(=CC(=C4)F)F)NC(=O)CN5C6=C([C@H]7CC[C@H]7C6(F)F)C(=N5)C(F)(F)F)O

DOS

IR

Vibrations