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

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 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 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 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 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 Formula: C22H20FN8O3+ MolecularWeight: 463.444403

Click to see the large picture

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

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

InChI

InChI=1S/C22H19FN8O3/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/h1-5,10-13H,6-9H2,(H2-,24,25,26,27,32)/p+1