Geometry & MOs

Info

ID:

297942

PubChem CID:

117636608

Reduced:

SO2F3N6C33H39 (1)

Stoich.:

AB2C3D6E33F39 (1)

Weight, g/mol:

595.179971

ΔHf, kcal/mol:

-160.8

Dipole, Da:

6.27

IP(EA), eV:

 -8.89(-1.01)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-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

C1CCC(CC1)COC(CN2C3=C(C=C(C=C3)CN4CCC(CC4)NC5=C6C=C(SC6=NC=N5)CC(F)(F)F)C=C2C#N)CO

DOS

IR

Vibrations