Geometry & MOs

Info

ID:

299705

PubChem CID:

117688753

Reduced:

O2F3N6C20H23 (1)

Stoich.:

A2B3C6D20E23 (1)

Weight, g/mol:

434.167808

ΔHf, kcal/mol:

-162.89

Dipole, Da:

3.95

IP(EA), eV:

 -8.9(-0.83)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-(difluoromethoxy)-5-[2-(3-fluoro-4-methyl-2,5-dihydropyrrol-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

C1CN(CCC1F)C2=NC(=CC(=N2)N3C[C@@H]4C[C@H]3CO4)C5=CC(=C(N=C5)N)OC(F)F

DOS

IR

Vibrations