Geometry & MOs

Info

ID:

297937

PubChem CID:

117636598

Reduced:

SO2F3N7C31H34 (1)

Stoich.:

AB2C3D7E31F34 (1)

Weight, g/mol:

675.238548

ΔHf, kcal/mol:

-124.04

Dipole, Da:

5.2

IP(EA), eV:

 -8.89(-0.99)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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-sulfonamide

Drug info:

PubChemData

Smile

CC1=C(C=CC2=C1C=C(N2CC3(CO3)CCNC(=O)C)C#N)CN4CCC(CC4)NC5=C6C=C(SC6=NC=N5)CC(F)(F)F

DOS

IR

Vibrations