Geometry & MOs

Info

ID:

321755

PubChem CID:

126666943

Reduced:

F3O3N6H19C20 (1)

Stoich.:

A3B3C6D19E20 (1)

Weight, g/mol:

481.124085

ΔHf, kcal/mol:

-162.32

Dipole, Da:

7.14

IP(EA), eV:

 -9.07(-1.36)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2R,4S)-2-(2-chloro-5-fluoropyridin-3-yl)-4-fluoropyrrolidin-1-yl]-[4-[[(1R,2R,4R)-4-fluoro-2-hydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methanone

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations