Geometry & MOs

Info

ID:

297933

PubChem CID:

117636532

Reduced:

OSF3N8C38H41 (1)

Stoich.:

ABC3D8E38F41 (1)

Weight, g/mol:

595.2705

ΔHf, kcal/mol:

-78.06

Dipole, Da:

4.5

IP(EA), eV:

 -8.78(-1.03)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-methyl-1-(2-piperidin-4-ylethyl)-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile

Drug info:

PubChemData

Smile

CC1=C(C=CC2=C1C=C(N2CCN3CCN(CC3)C(=O)CC4=CC=CC=C4)C#N)CN5CCC(CC5)NC6=C7C=C(SC7=NC=N6)CC(F)(F)F

DOS

IR

Vibrations