Geometry & MOs

Info

ID:

321734

PubChem CID:

126666908

Reduced:

O2F4N6H20C21 (1)

Stoich.:

A2B4C6D20E21 (1)

Weight, g/mol:

464.158387

ΔHf, kcal/mol:

-180.77

Dipole, Da:

6.93

IP(EA), eV:

 -9.13(-1.45)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2R,4S)-2-(2,5-difluorophenyl)-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](C[C@@H]([C@H]1NC2=NC=NC3=NNC(=C32)C(=O)N4C[C@H](C[C@@H]4C5=C(C=CC(=C5)F)F)F)O)F

DOS

IR

Vibrations