Geometry & MOs

Info

ID:	326158
PubChem CID:	126686799
Reduced:	ClFO3N5C17H17 (1)
Stoich.:	ABC3D5E17F17 (1)
Weight, g/mol:	417.148014
ΔH_f, kcal/mol:	-106.03
Dipole, Da:	2.24
IP(EA), eV:	-9.12(-1.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1[C@H]([C@@H]([C@@H](C1CO)O)O)NC2=NC(=NC=C2F)C3=CNC4=C3C=C(C=N4)Cl

DOS

IR

Vibrations