Geometry & MOs

Info

ID:

321815

PubChem CID:

126667012

Reduced:

F2O3N7H21C22 (1)

Stoich.:

A2B3C7D21E22 (1)

Weight, g/mol:

471.163057

ΔHf, kcal/mol:

-88.86

Dipole, Da:

6.69

IP(EA), eV:

 -9.14(-1.29)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1R,3R,4R)-3-[[3-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidine-1-carbonyl]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-hydroxycyclopentane-1-carbonitrile

Drug info:

PubChemData

Smile

C1COC[C@H]([C@@H]1O)NC2=NC=NC3=NNC(=C32)C(=O)N4C[C@H](C[C@@H]4C5=CC(=CC(=C5)C#N)F)F

DOS

IR

Vibrations