Geometry & MOs

Info

ID:

433436

PubChem CID:

135173573

Reduced:

O2N5C30H33 (1)

Stoich.:

A2B5C30D33 (1)

Weight, g/mol:

1062.385606

ΔHf, kcal/mol:

27.32

Dipole, Da:

7.36

IP(EA), eV:

 -7.92(-0.52)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[2-[3-[2-[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]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

C1CC(=O)C2=C1C=C(C=C2)/C(=C(\C3=CC=NC=C3)/N)/C=NC4=CC=C(C=C4)N5CCN(CC5)CCCO

DOS

IR

Vibrations