Geometry & MOs

Info

ID:

433532

PubChem CID:

135173671

Reduced:

SF3O4N7C40H48 (1)

Stoich.:

AB3C4D7E40F48 (1)

Weight, g/mol:

779.344059

ΔHf, kcal/mol:

-220.77

Dipole, Da:

7.52

IP(EA), eV:

 -8.13(-0.71)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl 2-[4-[[4-[4-[3-[2,6-difluoro-3-[(3-fluoropyrrolidin-1-yl)sulfinylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]piperidin-1-yl]acetate

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)CN1CCN(CC1)CC2CCN(CC2)C3=CC=C(C=C3)C4=CC5=C(NC=C5C(=O)C6=C(C=CC(=C6F)NS(=O)N7CCC(C7)F)F)N=C4

DOS

IR

Vibrations