Geometry & MOs

Info

ID:

321767

PubChem CID:

126666957

Reduced:

O2F4N6H20C21 (1)

Stoich.:

A2B4C6D20E21 (1)

Weight, g/mol:

468.153301

ΔHf, kcal/mol:

-185.37

Dipole, Da:

7.1

IP(EA), eV:

 -9.23(-1.34)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[[(1R,2R,4R)-4-(difluoromethyl)-2-hydroxycyclopentyl]amino]-N-[(1S)-1-(2,5-difluorophenyl)-2-hydroxyethyl]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide

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(=CC(=C5)F)F)F)O)F

DOS

IR

Vibrations