Geometry & MOs

Info

ID:	378874
PubChem CID:	134224976
Reduced:	SO2N7C17H17 (1)
Stoich.:	AB2C7D17E17 (1)
Weight, g/mol:	491.171514
ΔH_f, kcal/mol:	62.49
Dipole, Da:	9.22
IP(EA), eV:	-9.0(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-cyclopropylsulfanyl-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

CCS(=O)(=O)N1CC(C1)(C#N)NC2=NC(=NC=C2)C3=C4C=CNC4=NC=C3

DOS

IR

Vibrations