Geometry & MOs

Info

ID:	378785
PubChem CID:	134224884
Reduced:	IO2H17C20 (1)
Stoich.:	AB2C17D20 (1)
Weight, g/mol:	455.115142
ΔH_f, kcal/mol:	-0.3
Dipole, Da:	2.54
IP(EA), eV:	-9.14(-0.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-1-methylsulfanyl-N-(2,2,2-trifluoroethyl)azetidine-3-carboxamide

Drug info:

PubChemData

Smile

C1CC2=C(C=C1)C=CC(=C2/C=C\I)C(=O)OCC3=CC=CC=C3

DOS

IR

Vibrations