Geometry & MOs

Info

ID:	319260
PubChem CID:	126655454
Reduced:	ON3C27H27 (1)
Stoich.:	AB3C27D27 (1)
Weight, g/mol:	541.223766
ΔH_f, kcal/mol:	78.45
Dipole, Da:	3.34
IP(EA), eV:	-8.18(-0.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CC(CN(C1)C2=NN(C=C2)C(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)O

DOS

IR

Vibrations