Geometry & MOs

Info

ID:	326281
PubChem CID:	126687272
Reduced:	FON6C20H25 (1)
Stoich.:	ABC6D20E25 (1)
Weight, g/mol:	475.169892
ΔH_f, kcal/mol:	-8.25
Dipole, Da:	4.02
IP(EA), eV:	-8.1(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S)-N-[(1R,3S)-3-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]-3-fluoropyrrolidine-1-carboxamide

Drug info:

PubChemData

Smile

CCCC(=O)N1CCC(C1)CNC2=NC(=NC=C2F)C3=CNC4C3=CC=CN4

DOS

IR

Vibrations