3-[5-chloranyl-4-[(5-fluoranyl-2-methyl-phenyl)amino]-6-oxidanylidene-pyridazin-1-yl]adamantane-1-carboxylic acid

Systemtic Name: 3-[5-chloranyl-4-[(5-fluoranyl-2-methyl-phenyl)amino]-6-oxidanylidene-pyridazin-1-yl]adamantane-1-carboxylic acid Openeye Name: 3-[5-chloro-4-(5-fluoro-2-methyl-anilino)-6-oxo-pyridazin-1-yl]adamantane-1-carboxylic acid CAS Name: 3-[5-chloro-4-(5-fluoro-2-methylanilino)-6-oxo-1-pyridazinyl]-1-adamantanecarboxylic acid IUPAC Name: 3-[5-chloro-4-(5-fluoro-2-methylanilino)-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid Traditional Name: 3-[5-chloro-4-(5-fluoro-2-methyl-anilino)-6-keto-pyridazin-1-yl]adamantane-1-carboxylic acid Formula: C22H23ClFN3O3 MolecularWeight: 431.887723

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)F)NC2=C(C(=O)N(N=C2)C34CC5CC(C3)CC(C5)(C4)C(=O)O)Cl

Isomeric SMILES

CC1=C(C=C(C=C1)F)NC2=C(C(=O)N(N=C2)C34CC5CC(C3)CC(C5)(C4)C(=O)O)Cl

InChI

InChI=1S/C22H23ClFN3O3/c1-12-2-3-15(24)5-16(12)26-17-10-25-27(19(28)18(17)23)22-8-13-4-14(9-22)7-21(6-13,11-22)20(29)30/h2-3,5,10,13-14,26H,4,6-9,11H2,1H3,(H,29,30)