Geometry & MOs

Info

ID:

443832

PubChem CID:

135260131

Reduced:

ClO3F6N8H39C42 (1)

Stoich.:

AB3C6D8E39F42 (1)

Weight, g/mol:

769.186114

ΔHf, kcal/mol:

-217.87

Dipole, Da:

4.0

IP(EA), eV:

 -8.65(-1.09)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(1S)-1-[3-[4-(chloromethyl)-3-(methanesulfonamido)-1H-indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)pyridin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2S,4R)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide

Drug info:

PubChemData

Smile

CC(C)(C#CC1=NC(=C(C=C1)C2=C3C(=C(C=C2)Cl)C(=NN3C)NC(=O)CN4CCCC4)C(CC5=CC(=CC(=C5)F)F)NC(=O)CN6C7=C([C@H]8C[C@H]8C7(F)F)C(=N6)C(F)F)O

DOS

IR

Vibrations