Geometry & MOs

Info

ID:

445470

PubChem CID:

135267251

Reduced:

ClO2F6N7H28C33 (1)

Stoich.:

AB2C6D7E28F33 (1)

Weight, g/mol:

796.237877

ΔHf, kcal/mol:

-216.66

Dipole, Da:

7.16

IP(EA), eV:

 -8.49(-1.18)

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),3,9-trien-8-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[1,4-dimethyl-3-(sulfinamoylamino)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)pyridin-2-yl]ethyl]acetamide

Drug info:

PubChemData

Smile

CC(C)(C#CC1=NC(=C(C=C1)C2=C3C(=C(C=C2)Cl)C(=NN3C)N)[C@H](CC4=CC(=CC(=C4)F)F)NC(=O)CN5C(=CC(=N5)C(F)F)C(F)F)O

DOS

IR

Vibrations