6445562 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 17 9 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 10 11 12 13 13 14 15 16 17 17 18 19 19 20 21 21 21 22 22 22 23 23 24 24 25 25 26 28 29 29 30 30 30 32 32 32 33 33 33 28 31 15 21 20 12 19 36 13 20 37 11 18 22 32 33 27 11 12 14 16 17 14 15 34 16 35 18 27 38 23 24 25 30 39 40 26 41 42 28 43 29 44 26 45 46 31 31 47 48 49 50 51 52 53 54 55 56 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 3 1 1 2 2 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 25 20 45 26 46 22 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 14.1405 14.1174 7.1962 6.3301 10.6766 7.1962 10.6882 2.866 13.3224 9.7942 9.7942 10.6882 8.0622 8.9282 8.0622 8.9282 11.5942 11.5942 11.5368 6.3301 7.1962 3.732 12.4085 11.5252 5.4641 4.5981 12.4583 13.2687 12.3854 6.3301 13.2572 2 2.866 8.9282 8.9282 10.1361 7.1962 12.13 7.4082 7.8067 4.1306 3.3335 12.4157 10.9847 5.4641 4.5981 12.3782 6.0201 5.7932 6.6401 2.31 1.4631 1.69 2.246 2.866 3.486 1.2874 3.2873 -1.7873 -1.2873 1.2473 0.2127 -1.8219 -0.2873 0.7402 -0.2873 -1.2873 0.2474 -0.2873 0.2127 -1.2873 -1.7873 -0.2664 -1.3081 1.7573 -0.2873 -2.7873 0.2127 1.2674 2.7572 0.2127 -0.2873 0.2369 1.7773 3.2672 -3.2873 2.7773 0.2127 -1.2873 0.8327 -2.4073 1.5511 0.8327 -1.6201 -3.3699 -2.6796 0.6877 0.6877 0.6474 3.061 0.8327 -0.9073 3.8872 -2.7503 -3.5973 -3.8242 0.7497 0.5227 -0.3242 -1.2873 -1.9073 -1.2873 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 10 10 10 11 12 13 13 15 17 19 19 23 24 28 29 11 18 11 12 14 16 17 14 15 16 18 23 24 28 29 31 31 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 729 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB1000400000000000000000000000000000000003C6080000000000000B1F400001F02100000000C0EE19E2E3EC6F3C81400B80735775400A2882031272008D8203F6ED80EA6E2C5F3DB873C28E6D419D8E98F90D0E30E20008042020210004001008404042000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-N-[4-(3-chloro-4-fluoro-anilino)-3-cyano-7-ethoxy-6-quinolyl]-4-(dimethylamino)but-2-enamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxy-6-quinolinyl]-4-(dimethylamino)-2-butenamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (<I>E</I>)-<I>N</I>-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-N-[4-[(3-chloranyl-4-fluoranyl-phenyl)amino]-3-cyano-7-ethoxy-quinolin-6-yl]-4-(dimethylamino)but-2-enamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (E)-N-[4-(3-chloro-4-fluoro-anilino)-3-cyano-7-ethoxy-6-quinolyl]-4-(dimethylamino)but-2-enamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C24H23ClFN5O2/c1-4-33-22-12-20-17(11-21(22)30-23(32)6-5-9-31(2)3)24(15(13-27)14-28-20)29-16-7-8-19(26)18(25)10-16/h5-8,10-12,14H,4,9H2,1-3H3,(H,28,29)(H,30,32)/b6-5+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WVUNYSQLFKLYNI-AATRIKPKSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 467.1524308 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C24H23ClFN5O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 467.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC1=C(C=C2C(=C1)N=CC(=C2NC3=CC(=C(C=C3)F)Cl)C#N)NC(=O)C=CCN(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOC1=C(C=C2C(=C1)N=CC(=C2NC3=CC(=C(C=C3)F)Cl)C#N)NC(=O)/C=C/CN(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 90.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 467.1524308 33 0 0 0 1 1 0 0 1 -1