Geometry & MOs

Info

ID:

321777

PubChem CID:

126666968

Reduced:

F4O5N6C20H20 (1)

Stoich.:

A4B5C6D20E20 (1)

Weight, g/mol:

500.195915

ΔHf, kcal/mol:

-313.35

Dipole, Da:

8.44

IP(EA), eV:

 -9.15(-1.4)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(2R,4S)-2-(2,5-difluorocyclohexa-1,4-dien-1-yl)-4-fluoropyrrolidin-1-yl]-[4-[[(1R,2R,4R)-4-(difluoromethyl)-2-hydroxycyclopentyl]amino]-3a,4-dihydro-1H-pyrazolo[3,4-d]pyrimidin-3-yl]methanone

Drug info:

PubChemData

Smile

CN(CC1=C(C=CC(=C1)F)OC(F)(F)F)C(=O)C2=C3C(=NN2)N=CN=C3N[C@@H]4COC[C@H]([C@H]4O)O

DOS

IR

Vibrations