Geometry & MOs

Info

ID:

321798

PubChem CID:

126666992

Reduced:

F2O3N6C22H22 (1)

Stoich.:

A2B3C6D22E22 (1)

Weight, g/mol:

476.178373

ΔHf, kcal/mol:

-103.35

Dipole, Da:

6.57

IP(EA), eV:

 -8.97(-1.27)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-[4-[[(1S,2S,4S)-2-hydroxy-4-methoxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methanone

Drug info:

PubChemData

Smile

C1[C@@H](CN([C@H]1C2=CC(=CC=C2)F)C(=O)C3=C4C(=NN3)N=CN=C4N[C@@H]5[C@H]6C[C@H]6[C@H]([C@H]5O)O)F

DOS

IR

Vibrations