Geometry & MOs

Info

ID:	326183
PubChem CID:	126686994
Reduced:	ClFO3N7C21H23 (1)
Stoich.:	ABC3D7E21F23 (1)
Weight, g/mol:	436.124836
ΔH_f, kcal/mol:	-105.66
Dipole, Da:	10.34
IP(EA), eV:	-8.67(-0.72)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-N-(1-propan-2-yloxysulfanylpiperidin-3-yl)pyrimidin-4-amine

Drug info:

PubChemData

Smile

C1C[C@@H](CN(C1)C(=O)O[C@]2(CCOC2)N)NC3=NC(=NC=C3F)C4=CNC5=C4C=C(C=N5)Cl

DOS

IR

Vibrations