Geometry & MOs

Info

ID:

100046

PubChem CID:

50057933

Reduced:

F3O5N6C43H45 (1)

Stoich.:

A3B5C6D43E45 (1)

Weight, g/mol:

752.21334

ΔHf, kcal/mol:

-282.62

Dipole, Da:

4.63

IP(EA), eV:

 -8.86(-0.89)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[4-bromo-3-(methylcarbamoyl)phenyl]-1-[1-[1-[5-[(2,4-difluorophenyl)carbamoyl]-2-methylanilino]-1-oxopropan-2-yl]piperidine-4-carbonyl]pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)C(=O)NC2=C(C=C(C=C2)F)F)NC(=O)C(C)N3CCC(CC3)C(=O)N4CCCC4C(=O)NC5=C(C=C(C=C5)C(=O)NC6=CC(=C(C=C6)C)F)C

DOS

IR

Vibrations