Geometry & MOs

Info

ID:	314764
PubChem CID:	126623028
Reduced:	BrN3O3C10H10 (1)
Stoich.:	AB3C3D10E10 (1)
Weight, g/mol:	586.206399
ΔH_f, kcal/mol:	-78.93
Dipole, Da:	9.78
IP(EA), eV:	-9.81(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[4-methyl-1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

C1CN(C1C(=O)NC2=NC(=CC=C2)Br)C(=O)O

DOS

IR

Vibrations