Geometry & MOs

Info

ID:	299710
PubChem CID:	117688772
Reduced:	O2F3N7C23H28 (1)
Stoich.:	A2B3C7D23E28 (1)
Weight, g/mol:	404.17723
ΔH_f, kcal/mol:	-120.58
Dipole, Da:	1.84
IP(EA), eV:	-8.73(-0.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(difluoromethoxy)-5-[6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-2-pyrrolidin-1-ylpyrimidin-4-yl]pyridin-2-amine

Drug info:

PubChemData

Smile

COCCN1C[C@@H]2C[C@H]1CN2C3=NC(=NC(=C3)C4=CC(=C(N=C4)N)OC(F)(F)F)N5CC6CC5C6

DOS

IR

Vibrations