Geometry & MOs

Info

ID:

445480

PubChem CID:

135267274

Reduced:

ClSO4F7N7H33C38 (1)

Stoich.:

ABC4D7E7F33G38 (1)

Weight, g/mol:

735.275642

ΔHf, kcal/mol:

-313.32

Dipole, Da:

9.02

IP(EA), eV:

 -8.7(-1.4)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[(2S,5R)-10-(difluoromethyl)-6,6-difluoro-8,9-diazatricyclo[5.3.0.02,5]deca-1(7),9-dien-8-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-(methylamino)indazol-7-yl]pyridin-2-yl]ethyl]acetamide

Drug info:

PubChemData

Smile

CC(CF)(C#CC1=NC(=C(C=C1)C2=C3C(=C(C=C2)Cl)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)O

DOS

IR

Vibrations