Geometry & MOs

Info

ID:

434346

PubChem CID:

135174721

Reduced:

S2F3O7N11C55H64 (1)

Stoich.:

A2B3C7D11E55F64 (1)

Weight, g/mol:

980.352495

ΔHf, kcal/mol:

-265.27

Dipole, Da:

9.4

IP(EA), eV:

 -8.16(-0.8)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[4-[3-[2,6-difluoro-3-(propylsulfonylamino)benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-N'-[(2S)-3,3-dimethyl-1-[(2S)-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]pentanediamide

Drug info:

PubChemData

Smile

CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(CN4CC(C4)N5CCN(CC5)C6=CC=C(C=C6)C7=CC8=C(NC=C8C(=O)C9=C(C=CC(=C9F)NS(=O)(=O)N1CC[C@H](C1)F)F)N=C7)O)O

DOS

IR

Vibrations