Geometry & MOs

Info

ID:	441622
PubChem CID:	135237875
Reduced:	O3N6C31H32 (1)
Stoich.:	A3B6C31D32 (1)
Weight, g/mol:	433.115045
ΔH_f, kcal/mol:	4.95
Dipole, Da:	9.77
IP(EA), eV:	-8.89(-0.85)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[3-[3-(5-cyanopyridin-3-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]prop-2-enamide

Drug info:

PubChemData

Smile

CC(C)(C)C(=O)OCN1C=C(C2=C1N=CC(=C2)C3=CC(=CC=C3)NC(=O)C=CCN(C)C)C4=CC(=NC=C4)C#N

DOS

IR

Vibrations