Geometry & MOs

Info

ID:

321224

PubChem CID:

126665393

Reduced:

FON3C9H9 (2)

Stoich.:

ABC3D9E9 (2)

Weight, g/mol:

471.144214

ΔHf, kcal/mol:

-81.78

Dipole, Da:

7.26

IP(EA), eV:

 -9.28(-1.31)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(2,5-difluorophenyl)methyl]-4-[[(3R,4R)-4-hydroxy-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide

Drug info:

PubChemData

Smile

C1C[C@@H]([C@H](C1)O)NC2=NC=NC3=NNC(=C32)C(=O)NCC4=C(C=CC(=C4)F)F

DOS

IR

Vibrations