Geometry & MOs

Info

ID:	333566
PubChem CID:	127252118
Reduced:	ON6C20H20 (1)
Stoich.:	AB6C20D20 (1)
Weight, g/mol:	414.141594
ΔH_f, kcal/mol:	60.59
Dipole, Da:	1.75
IP(EA), eV:	-8.84(-0.77)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

pyridin-3-yl-[3-[2-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]methanone

Drug info:

PubChemData

Smile

CC1=CN=C(C=C1)NC2=NC=CC(=N2)C3CCN(C3)C(=O)C4=CN=CC=C4

DOS

IR

Vibrations