Geometry & MOs

Info

ID:

319258

PubChem CID:

126655447

Reduced:

FO4N7C29H30 (1)

Stoich.:

AB4C7D29E30 (1)

Weight, g/mol:

559.234331

ΔHf, kcal/mol:

-105.41

Dipole, Da:

6.6

IP(EA), eV:

 -8.49(-1.42)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(=O)N[C@@H]1CCCN(C1)C2=NN(C=C2)C3=CC(=NC4=C3C(=O)N(C4)C(=O)OC(C)(C)C)C5=C(C=CC=C5F)C#N

DOS

IR

Vibrations