Geometry & MOs

Info

ID:

299725

PubChem CID:

117688868

Reduced:

O2F3N6C20H23 (1)

Stoich.:

A2B3C6D20E23 (1)

Weight, g/mol:

454.174037

ΔHf, kcal/mol:

-163.46

Dipole, Da:

4.43

IP(EA), eV:

 -8.83(-0.8)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-(difluoromethoxy)-5-[2-[(2S)-2-(difluoromethyl)pyrrolidin-1-yl]-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]pyridin-2-amine

Drug info:

PubChemData

Smile

C[C@@]1(CCN(C1)C2=NC(=CC(=N2)N3C[C@H]4C[C@@H]3CO4)C5=CC(=C(N=C5)N)OC(F)F)F

DOS

IR

Vibrations