Geometry & MOs

Info

ID:

319271

PubChem CID:

126655502

Reduced:

FO3N5H24C25 (1)

Stoich.:

AB3C5D24E25 (1)

Weight, g/mol:

600.297265

ΔHf, kcal/mol:

-67.67

Dipole, Da:

3.62

IP(EA), eV:

 -9.52(-1.52)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C)C1=NN(C=C1)C2=CC(=NC3=C2C(=O)N(C3)C(=O)OC(C)(C)C)C4=C(C=CC=C4F)C#N

DOS

IR

Vibrations