Geometry & MOs

Info

ID:

445435

PubChem CID:

135267032

Reduced:

O2F7N7H34C39 (1)

Stoich.:

A2B7C7D34E39 (1)

Weight, g/mol:

860.14065

ΔHf, kcal/mol:

-176.82

Dipole, Da:

3.78

IP(EA), eV:

 -8.5(-0.95)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[2-(3,5-difluorocyclohexa-1,3-dien-1-yl)-1-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-(3-methyl-2H-[1]benzofuro[3,2-c]pyrazol-5-yl)pyridin-2-yl]ethyl]-2-[(2S,4R)-9-[difluoro(iodo)methyl]-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide

Drug info:

PubChemData

Smile

CC12[C@@H]3[C@@H](C3=C=C)C(C1N(N=C2C(F)(F)F)CC(=O)N[C@@H](CC4=CC(=CC(=C4)F)F)C5=C(C=CC(=N5)C#CC(C)(C)O)C6=CC=CC7=C6N(N=C7N)C)(F)F

DOS

IR

Vibrations