Geometry & MOs

Info

ID:

321733

PubChem CID:

126666907

Reduced:

F3O3N7C20H20 (1)

Stoich.:

A3B3C7D20E20 (1)

Weight, g/mol:

464.158387

ΔHf, kcal/mol:

-172.38

Dipole, Da:

7.07

IP(EA), eV:

 -9.24(-1.42)

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)-4-fluoro-2-hydroxycyclopentyl]amino]-2H-pyrazolo[3,4-d]pyrimidin-3-yl]methanone

Drug info:

PubChemData

Smile

C1C[C@H]([C@H]([C@@H]1NC2=NC=NC3=NNC(=C32)C(=O)N4CC(C[C@@H]4C5=CC(=CN=C5)F)(F)F)O)O

DOS

IR

Vibrations