Geometry & MOs

Info

ID:

433735

PubChem CID:

135173875

Reduced:

N5O9H43C48 (1)

Stoich.:

A5B9C43D48 (1)

Weight, g/mol:

1119.479841

ΔHf, kcal/mol:

-189.8

Dipole, Da:

14.9

IP(EA), eV:

 -8.96(-1.73)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[2-[[2-[4-[[1-[4-[3-[2,6-difluoro-3-[(3-fluoropyrrolidin-1-yl)sulfinylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]amino]-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

C1CC(=O)NC(C1N2C(=O)C3=C(C2=O)C(=CC=C3)OCCCOCCOC4=CC=CC=C4COC5=CC=C(C=C5)N6C=C(C(=N6)C7=CC=NC=C7)C8=CC9=C(C=C8)C(=O)CC9)O

DOS

IR

Vibrations