Geometry & MOs

Info

ID:	442076
PubChem CID:	135249313
Reduced:	OF4N4H16C21 (1)
Stoich.:	AB4C4D16E21 (1)
Weight, g/mol:	382.190595
ΔH_f, kcal/mol:	-111.92
Dipole, Da:	2.62
IP(EA), eV:	-9.38(-1.23)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[5-[4-(5-methyl-1H-pyrazol-3-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidine-4-carbonitrile

Drug info:

PubChemData

Smile

C1CC(=CCC1C#N)C2=NC=CN3C2=C(C=N3)C4=CC(=C(C=C4)OCC(F)(F)F)F

DOS

IR

Vibrations