Geometry & MOs

Info

ID:

325546

PubChem CID:

126683903

Reduced:

F3O3N8C22H23 (1)

Stoich.:

A3B3C8D22E23 (1)

Weight, g/mol:

505.254986

ΔHf, kcal/mol:

-157.8

Dipole, Da:

3.57

IP(EA), eV:

 -9.81(-1.06)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[[(1S)-2-cyanocyclopropyl]methoxy]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]-6-[4-(2H-pyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]-1,3,5-triazine-2-carboxamide

Drug info:

PubChemData

Smile

C1CN(CCC1C2=NC(=CC=C2)C(=O)N)C3=NC(=NC(=N3)C(=O)NCC(F)(F)F)OC[C@H]4CC4C#N

DOS

IR

Vibrations