Geometry & MOs

Info

ID:	429897
PubChem CID:	135169951
Reduced:	ClF3O3N5H15C21 (1)
Stoich.:	AB3C3D5E15F21 (1)
Weight, g/mol:	524.189607
ΔH_f, kcal/mol:	-169.83
Dipole, Da:	9.02
IP(EA), eV:	-9.52(-1.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-(4-aminobutyl)-3-cyano-5-[[1-(1,2-dihydroisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]pyridine-2-carboxamide

Drug info:

PubChemData

Smile

COC(=O)C1=C(C=C(C=N1)NC(=O)/C(=C/N)/C(=NC2=CC=CC3=C2C=CC=N3)C(F)(F)F)Cl

DOS

IR

Vibrations