1-[1-(3-chloranyl-4-fluoranyl-phenyl)-2,5-dimethyl-pyrrol-3-yl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone

Systemtic Name: 1-[1-(3-chloranyl-4-fluoranyl-phenyl)-2,5-dimethyl-pyrrol-3-yl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone Openeye Name: 1-[1-(3-chloro-4-fluoro-phenyl)-2,5-dimethyl-pyrrol-3-yl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone CAS Name: 1-[1-(3-chloro-4-fluorophenyl)-2,5-dimethyl-3-pyrrolyl]-2-[4-(2-pyrimidinyl)-1-piperazin-1-iumyl]ethanone IUPAC Name: 1-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone Traditional Name: 1-[1-(3-chloro-4-fluoro-phenyl)-2,5-dimethyl-pyrrol-3-yl]-2-[4-(2-pyrimidyl)piperazin-1-ium-1-yl]ethanone Formula: C22H24ClFN5O+ MolecularWeight: 428.910263

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(N1C2=CC(=C(C=C2)F)Cl)C)C(=O)C[NH+]3CCN(CC3)C4=NC=CC=N4

Isomeric SMILES

CC1=CC(=C(N1C2=CC(=C(C=C2)F)Cl)C)C(=O)C[NH+]3CCN(CC3)C4=NC=CC=N4

InChI

InChI=1S/C22H23ClFN5O/c1-15-12-18(16(2)29(15)17-4-5-20(24)19(23)13-17)21(30)14-27-8-10-28(11-9-27)22-25-6-3-7-26-22/h3-7,12-13H,8-11,14H2,1-2H3/p+1