Geometry & MOs

Info

ID:

321940

PubChem CID:

126667426

Reduced:

F2O3N8C24H24 (1)

Stoich.:

A2B3C8D24E24 (1)

Weight, g/mol:

562.261629

ΔHf, kcal/mol:

-28.17

Dipole, Da:

7.37

IP(EA), eV:

 -8.41(-1.37)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[4-(difluoromethoxy)-2-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-[[4-(1-methylpyrrolo[3,2-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide

Drug info:

PubChemData

Smile

CN1CCN(CC1)C2=C(C=C(C(=C2)OC(F)F)NC3=NC=CC(=N3)C4=CN(C5=C4N=CC=C5)C)[N+](=O)[O-]

DOS

IR

Vibrations