Geometry & MOs

Info

ID:

433437

PubChem CID:

135173574

Reduced:

S2F3O6N10C54H57 (1)

Stoich.:

A2B3C6D10E54F57 (1)

Weight, g/mol:

825.323243

ΔHf, kcal/mol:

-165.74

Dipole, Da:

9.21

IP(EA), eV:

 -8.22(-0.82)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[3-[5-[[1-[2-[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]oxyethyl]piperidin-4-yl]-ethylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfinamide

Drug info:

PubChemData

Smile

CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)C3CCCN3C(=O)C(C4=CC(=NO4)OCCN5CCN(CC5)C6=CC=C(C=C6)C7=CC8=C(NC=C8C(=O)C9=C(C=CC(=C9F)NS(=O)N1CCC(C1)F)F)N=C7)C(C)C

DOS

IR

Vibrations