Geometry & MOs

Info

ID:

319190

PubChem CID:

126655280

Reduced:

FO4N5H26C27 (1)

Stoich.:

AB4C5D26E27 (1)

Weight, g/mol:

516.192131

ΔHf, kcal/mol:

-104.29

Dipole, Da:

1.7

IP(EA), eV:

 -9.61(-1.55)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl 2-(2-cyano-6-fluorophenyl)-5-oxo-4-[3-(pyrrolidine-1-carbonyl)pyrazol-1-yl]-7H-pyrrolo[3,4-b]pyridine-6-carboxylate

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)N1CC2=C(C1=O)C(=CC(=N2)C3=C(C=CC=C3F)C#N)N4C=CC(=N4)C5CCOCC5

DOS

IR

Vibrations