Geometry & MOs

Info

ID:	299722
PubChem CID:	117688851
Reduced:	O2F3N6C19H19 (1)
Stoich.:	A2B3C6D19E19 (1)
Weight, g/mol:	424.183458
ΔH_f, kcal/mol:	-124.33
Dipole, Da:	3.41
IP(EA), eV:	-9.0(-0.85)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

C1C=C(CN1C2=NC(=CC(=N2)N3C[C@@H]4C[C@H]3CO4)C5=CC(=C(N=C5)N)OC(F)F)F

DOS

IR

Vibrations