Geometry & MOs

Info

ID:

436543

PubChem CID:

135205132

Reduced:

ON5H19C21 (1)

Stoich.:

AB5C19D21 (1)

Weight, g/mol:

625.231217

ΔHf, kcal/mol:

70.47

Dipole, Da:

3.77

IP(EA), eV:

 -8.83(-0.51)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl 3-[4-[3-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-2,5-dihydropyrrole-1-carboxylate

Drug info:

PubChemData

Smile

C1CC(N(C1)C#N)C(=O)N2CCC3=C(C=CC=C32)C4=C5C=CNC5=NC=C4

DOS

IR

Vibrations