Geometry & MOs

Info

ID:	429933
PubChem CID:	135169988
Reduced:	OPF3N8H18C22 (1)
Stoich.:	ABC3D8E18F22 (1)
Weight, g/mol:	553.135319
ΔH_f, kcal/mol:	-14.72
Dipole, Da:	10.56
IP(EA), eV:	-8.86(-1.39)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[5-chloro-6-(triazol-2-yl)pyridin-3-yl]-1-(1-pyrrolidin-1-ylisoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide

Drug info:

PubChemData

Smile

CC1=NC=C(C2=CC=CC=C12)N=C(/C(=C\N)/C(=O)NC3=CC(=C(N=C3)N4N=CC=N4)P)C(F)(F)F

DOS

IR

Vibrations