Geometry & MOs

Info

ID:

433434

PubChem CID:

135173571

Reduced:

BrSO5N7C40H44 (1)

Stoich.:

ABC5D7E40F44 (1)

Weight, g/mol:

1119.479841

ΔHf, kcal/mol:

-71.94

Dipole, Da:

5.95

IP(EA), eV:

 -8.94(-0.78)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[2-[[2-[4-[[4-[4-[3-[2,6-difluoro-3-[[(3R)-3-fluoropyrrolidin-1-yl]sulfinylamino]benzoyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]piperazin-1-yl]methyl]piperidin-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

CC1=C(SC=N1)C2=CC=C(C=C2)CNC(=O)C3CCCN3C(=O)C(C(C)(C)C)NC(=O)COCCOC4=CC=C(C=C4)N5C=C(C(=N5)C6=CC=NC=C6)Br

DOS

IR

Vibrations