1-[7-(3-azanyl-1,2,3-triazol-1-ium-1-yl)-4-fluoranyl-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(phenylcarbonyl)piperazin-1-yl]ethane-1,2-dione; 2,2,2-tris(fluoranyl)ethanoate

Systemtic Name: 1-[7-(3-azanyl-1,2,3-triazol-1-ium-1-yl)-4-fluoranyl-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(phenylcarbonyl)piperazin-1-yl]ethane-1,2-dione; 2,2,2-tris(fluoranyl)ethanoate Openeye Name: 1-[7-(3-aminotriazol-1-ium-1-yl)-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione; 2,2,2-trifluoroacetate CAS Name: 1-[7-(3-amino-1-triazol-1-iumyl)-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoyl-1-piperazinyl)ethane-1,2-dione; 2,2,2-trifluoroacetate IUPAC Name: 1-[7-(3-aminotriazol-1-ium-1-yl)-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione; 2,2,2-trifluoroacetate Traditional Name: 1-[7-(3-aminotriazol-1-ium-1-yl)-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazino)ethane-1,2-dione; 2,2,2-trifluoroacetate Formula: C24H20F4N8O5 MolecularWeight: 576.459813

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C3C(=CN=C4[N+]5=NN(C=C5)N)F.C(=O)(C(F)(F)F)[O-]

Isomeric SMILES

C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C3C(=CN=C4[N+]5=NN(C=C5)N)F.C(=O)(C(F)(F)F)[O-]

InChI

InChI=1S/C22H19FN8O3.C2HF3O2/c23-16-13-26-20(30-10-11-31(24)27-30)18-17(16)15(12-25-18)19(32)22(34)29-8-6-28(7-9-29)21(33)14-4-2-1-3-5-14;3-2(4,5)1(6)7/h1-5,10-13H,6-9H2,(H2-,24,25,26,27,32);(H,6,7)