Geometry & MOs

Info

ID:	378730
PubChem CID:	134224825
Reduced:	SN5C17H17 (1)
Stoich.:	AB5C17D17 (1)
Weight, g/mol:	437.124564
ΔH_f, kcal/mol:	110.79
Dipole, Da:	3.51
IP(EA), eV:	-8.75(-0.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CSCCC1(CC#N)N2C=C(C=N2)C3=C4C=CNC4=NC=C3

DOS

IR

Vibrations