Geometry & MOs

Info

ID:	333543
PubChem CID:	127252095
Reduced:	ON5C21H21 (1)
Stoich.:	AB5C21D21 (1)
Weight, g/mol:	413.146345
ΔH_f, kcal/mol:	50.84
Dipole, Da:	3.16
IP(EA), eV:	-8.84(-0.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

phenyl-[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=CC=CC=C4

DOS

IR

Vibrations