Geometry & MOs

Info

ID:	230944
PubChem CID:	87572303
Reduced:	ClN3C18H18 (1)
Stoich.:	AB3C18D18 (1)
Weight, g/mol:	461.139877
ΔH_f, kcal/mol:	54.68
Dipole, Da:	6.89
IP(EA), eV:	-8.88(-0.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(1S,2S,3R,4R)-3-[[2-[[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C(C)(C)NC2=NC(=NC3=CC=CC=C32)Cl

DOS

IR

Vibrations