Geometry & MOs

Info

ID:	446897
PubChem CID:	135278554
Reduced:	ON5C18H25 (1)
Stoich.:	AB5C18D25 (1)
Weight, g/mol:	543.180599
ΔH_f, kcal/mol:	42.56
Dipole, Da:	4.77
IP(EA), eV:	-8.98(0.25)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]anilino]pyrimidine-5-carbonitrile

Drug info:

PubChemData

Smile

C=NN1[C@@H](CCNC1(CC#N)OC2=CC=CC=C2)C3CCNCC3

DOS

IR

Vibrations