Geometry & MOs

Info

ID:

427287

PubChem CID:

135156671

Reduced:

F2S2O7N9C48H59 (1)

Stoich.:

A2B2C7D9E48F59 (1)

Weight, g/mol:

794.331148

ΔHf, kcal/mol:

-286.37

Dipole, Da:

3.83

IP(EA), eV:

 -8.65(-0.97)

Spin(Sz, S2):

 None, None

Charge, e:

 -1

Chem-info

IUPAC name:

3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinatoamino]benzoyl]-5-[4-[4-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-1H-pyrrolo[2,3-b]pyridine

Drug info:

PubChemData

Smile

CCCS(=O)(=O)NC1=C(C(=C(C=C1)F)C(=O)C2=CNC3=C2C=C(C=N3)N4CCN(CC4)C(=O)CCCCN[C@H](C(=O)N5C[C@@H](C[C@H]5C(=O)NCC6=CC=C(C=C6)C7=C(N=CS7)C)O)C(C)(C)C)F

DOS

IR

Vibrations