Geometry & MOs

Info

ID:	122735
PubChem CID:	50819658
Reduced:	OF3N6H25C26 (1)
Stoich.:	AB3C6D25E26 (1)
Weight, g/mol:	494.204194
ΔH_f, kcal/mol:	-80.52
Dipole, Da:	7.17
IP(EA), eV:	-9.08(-1.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)N2C=C3C(=N2)N=CN=C3N4CCC(CC4)C(=O)NCC5=CC(=CC=C5)C(F)(F)F

DOS

IR

Vibrations