Geometry & MOs

Info

ID:

321907

PubChem CID:

126667263

Reduced:

F2O2N8H20C21 (1)

Stoich.:

A2B2C8D20E21 (1)

Weight, g/mol:

462.162723

ΔHf, kcal/mol:

-44.01

Dipole, Da:

9.07

IP(EA), eV:

 -9.32(-1.43)

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)-2,4-dihydroxycyclopentyl]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=CC(=CN=C5)F)F)O)C#N

DOS

IR

Vibrations