Geometry & MOs

Info

ID:	298364
PubChem CID:	117648673
Reduced:	SO5N6C22H22 (1)
Stoich.:	AB5C6D22E22 (1)
Weight, g/mol:	543.250649
ΔH_f, kcal/mol:	-73.87
Dipole, Da:	6.84
IP(EA), eV:	-9.05(-1.33)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl N-[(2R)-2-[[5-cyano-3-fluoro-6-[[6-methyl-5-(triazol-2-yl)pyridin-3-yl]amino]pyridin-2-yl]amino]-3-phenylpropyl]carbamate

Drug info:

PubChemData

Smile

CCOC(=O)C1=CC=CC=C1N=NC2=CC(=C(C(=C2N)N=NC3=CC=CC=C3C)N)S(=O)(=O)O

DOS

IR

Vibrations