Geometry & MOs

Info

ID:

323071

PubChem CID:

126672083

Reduced:

FO4N6H21C23 (1)

Stoich.:

AB4C6D21E23 (1)

Weight, g/mol:

631.291846

ΔHf, kcal/mol:

-64.24

Dipole, Da:

5.01

IP(EA), eV:

 -8.62(-1.42)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1COC[C@H](COCN1C2=NN(C=C2)C3=CC(=NC4=C3C(=O)NC4)C5=C(C=CC=C5F)C#N)O

DOS

IR

Vibrations