Geometry & MOs

Info

ID:	297389
PubChem CID:	117616665
Reduced:	ClOSF3N5H17C20 (1)
Stoich.:	ABCD3E5F17G20 (1)
Weight, g/mol:	450.193487
ΔH_f, kcal/mol:	-40.01
Dipole, Da:	8.06
IP(EA), eV:	-9.56(-1.57)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1R,2R,5S)-2-[3-(4-chloroanilino)-4-oxo-2H-pyrazolo[4,3-c]pyridin-1-yl]-5-[[(1S)-1-cyclopropylethyl]amino]cyclohexane-1-carbonitrile

Drug info:

PubChemData

Smile

CC1=CC=C(S1)C2=NN=C3N2CC4CCC[C@@H]3N4C(=O)C5=C(C(=NC=C5)C(F)(F)F)Cl

DOS

IR

Vibrations