Geometry & MOs

Info

ID:

297955

PubChem CID:

117636652

Reduced:

OSF3N8C33H35 (1)

Stoich.:

ABC3D8E33F35 (1)

Weight, g/mol:

696.318178

ΔHf, kcal/mol:

-35.64

Dipole, Da:

3.7

IP(EA), eV:

 -8.93(-1.01)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl 4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]piperazine-1-carboxylate

Drug info:

PubChemData

Smile

C1CC1CCCOC2=NNC(=C2)CN3C4=C(C=C(C=C4)CN5CCC(CC5)NC6=C7C=C(SC7=NC=N6)CC(F)(F)F)C=C3C#N

DOS

IR

Vibrations