Geometry & MOs

Info

ID:

180183

PubChem CID:

76592913

Reduced:

F3O3N7C36H40 (1)

Stoich.:

A3B3C7D36E40 (1)

Weight, g/mol:

683.40715

ΔHf, kcal/mol:

-167.53

Dipole, Da:

3.84

IP(EA), eV:

 -8.81(-1.02)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-(dimethylamino)-N-[3-(4-fluorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-1-[2-[2-methyl-4-[4-(5-methylpyrimidin-2-yl)phenyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-3-carboxamide

Drug info:

PubChemData

Smile

C1CC2C(CC1NC(=O)C3(CCN(C3)CC(=O)N4CCC(=CC4)C5=CC=C(C=C5)C6=NC=CC=N6)OC(F)F)C(NN2)C7=CC=C(C=C7)F

DOS

IR

Vibrations