Geometry & MOs

Info

ID:	299698
PubChem CID:	117688687
Reduced:	F2O2N5C16H19 (1)
Stoich.:	A2B2C5D16E19 (1)
Weight, g/mol:	424.183458
ΔH_f, kcal/mol:	-112.1
Dipole, Da:	3.87
IP(EA), eV:	-9.14(-0.83)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(difluoromethoxy)-5-[2-[(3S)-3-fluoropyrrolidin-1-yl]-6-(1,4-oxazepan-4-yl)pyrimidin-4-yl]pyridin-2-amine

Drug info:

PubChemData

Smile

CCC1=NC(=CC(=N1)N2CC(C2)OC)C3=CC(=C(N=C3)N)OC(F)F

DOS

IR

Vibrations