Geometry & MOs

Info

ID:

427288

PubChem CID:

135156672

Reduced:

SF3O5N7C40H47 (1)

Stoich.:

AB3C5D7E40F47 (1)

Weight, g/mol:

795.338973

ΔHf, kcal/mol:

-225.2

Dipole, Da:

5.89

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.785799

Charge, e:

 0

Chem-info

IUPAC name:

3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinoamino]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

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)N(N7CC[C@H](C7)F)S(=O)[O-])F)N=C4

DOS

IR

Vibrations