Geometry & MOs

Info

ID:

427289

PubChem CID:

135156673

Reduced:

SF3O5N7C40H48 (1)

Stoich.:

AB3C5D7E40F48 (1)

Weight, g/mol:

1111.414561

ΔHf, kcal/mol:

-252.4

Dipole, Da:

4.59

IP(EA), eV:

 -7.91(-0.56)

Spin(Sz, S2):

 None, None

Charge, e:

 -1

Chem-info

IUPAC name:

5-[4-[[[(2S,4R)-1-[(2S)-2-[[2-[3-[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]-sulfinatoamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]propoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]methyl]phenyl]-4-methyl-1,3-thiazole

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