Geometry & MOs

Info

ID:	425466
PubChem CID:	135126419
Reduced:	OF4N6H16C26 (1)
Stoich.:	AB4C6D16E26 (1)
Weight, g/mol:	530.167808
ΔH_f, kcal/mol:	-33.74
Dipole, Da:	9.06
IP(EA), eV:	-8.56(-1.61)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[2-[1-[1-(2-hydroxyethyl)pyrazol-4-yl]benzimidazol-5-yl]ethynyl]-4-methyl-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide

Drug info:

PubChemData

Smile

CN1C=C(C=N1)N2C=NC3=C2C=CC(=C3)C#CC4=C(C=CC(=C4)NC(=O)C5=NC=CC(=C5)C(F)(F)F)F

DOS

IR

Vibrations