Geometry & MOs

Info

ID:

445475

PubChem CID:

135267256

Reduced:

ClOF7N8H30C36 (1)

Stoich.:

ABC7D8E30F36 (1)

Weight, g/mol:

841.285432

ΔHf, kcal/mol:

-182.38

Dipole, Da:

6.07

IP(EA), eV:

 -8.36(-0.99)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(1S)-1-[3-(3-amino-4-chloro-1-methylindazol-7-yl)-6-[3-[2-(dimethylamino)ethylamino]-3-methylbut-1-ynyl]pyridin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[(2R,4S)-5,5-difluoro-3-methylidene-9-(trifluoromethyl)-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)N)[C@H](CC4=CC(=CC(=C4)F)F)NC(=O)CN5C6=C([C@H]7C[C@H]7C6(F)F)C(=N5)C(F)(F)F)N

DOS

IR

Vibrations