Geometry & MOs

Info

ID:	378869
PubChem CID:	134224971
Reduced:	OSF4N7C19H19 (1)
Stoich.:	ABC4D7E19F19 (1)
Weight, g/mol:	523.161343
ΔH_f, kcal/mol:	-137.22
Dipole, Da:	3.21
IP(EA), eV:	-8.84(-1.1)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCSN1CC(C1)(C(=O)NCC(F)(F)F)NC2=NC(=NC=C2F)C3=CNC4=C3C=CC=N4

DOS

IR

Vibrations