Geometry & MOs

Info

ID:	378803
PubChem CID:	134224903
Reduced:	SO3F4N6H18C19 (1)
Stoich.:	AB3C4D6E18F19 (1)
Weight, g/mol:	470.114808
ΔH_f, kcal/mol:	-242.87
Dipole, Da:	2.89
IP(EA), eV:	-9.29(-1.34)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1CS(=O)(=O)CCC1(C(=O)NCC(F)(F)F)NC2=NC(=NC=C2F)C3=CNC4=C3C=CC=N4

DOS

IR

Vibrations