Geometry & MOs

Info

ID:

297936

PubChem CID:

117636596

Reduced:

OSF3N7C33H38 (1)

Stoich.:

ABC3D7E33F38 (1)

Weight, g/mol:

625.244679

ΔHf, kcal/mol:

-122.82

Dipole, Da:

4.06

IP(EA), eV:

 -8.81(-1.0)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[2-[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]methyl]oxiran-2-yl]ethyl]acetamide

Drug info:

PubChemData

Smile

CC1=C(C=CC2=C1C=C(N2CCC3CCN(CC3)C(=O)C)C#N)CN4CCC(CC4)NC5=C6C=C(SC6=NC=N5)CC(F)(F)F

DOS

IR

Vibrations