Geometry & MOs

Info

ID:

319233

PubChem CID:

126655396

Reduced:

FO5N6C28H29 (1)

Stoich.:

AB5C6D28E29 (1)

Weight, g/mol:

520.187046

ΔHf, kcal/mol:

-154.26

Dipole, Da:

2.13

IP(EA), eV:

 -8.77(-1.56)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC1(CN(CC[C@H]1O)C2=NN(C=C2)C3=CC(=NC4=C3C(=O)N(C4)C(=O)OC(C)(C)C)C5=C(C=CC=C5F)C#N)O

DOS

IR

Vibrations