70674387 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 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 17 17 17 9 9 8 8 8 8 8 8 7 7 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 6 7 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 19 19 20 20 20 21 21 22 22 22 25 25 25 26 26 26 27 27 27 28 28 28 29 29 30 30 31 31 32 32 34 34 34 35 35 36 36 37 38 38 39 39 40 40 41 42 42 43 43 44 44 45 45 48 48 49 50 50 51 93 94 95 37 47 23 24 33 46 49 89 90 91 92 22 27 28 29 30 33 31 32 34 23 35 73 24 36 74 33 41 78 41 51 20 21 23 24 21 52 53 54 55 25 26 56 29 57 58 30 59 60 31 61 62 32 63 64 65 66 67 68 69 70 71 72 75 76 77 37 38 39 40 42 43 79 44 80 45 81 48 46 82 46 83 47 84 47 85 49 86 50 51 87 88 1 1 1 1 1 2 2 2 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 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 2 1 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 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 8.9045 8.9045 8.9045 3.0739 10.0021 6.538 7.404 9.136 4.8059 0.5369 18.2721 12.6002 10.0021 14.3322 4.8059 6.538 8.27 7.404 5.672 5.172 4.672 11.7341 5.672 6.538 11.7341 10.8681 12.6002 13.4662 10.8681 10.0021 13.4662 14.3322 9.136 15.1982 4.8059 7.404 3.9399 5.672 7.404 8.27 7.404 3.9399 5.672 8.27 9.136 4.8059 9.136 6.538 5.672 5.672 6.538 5.6469 4.697 4.0893 4.5643 12.2711 11.9462 12.3447 11.2666 10.4696 12.3881 11.9896 13.0676 13.8647 10.4696 11.2666 9.79 9.3915 13.8647 13.0676 14.5443 14.9428 4.269 6.001 15.5082 15.7352 14.8882 8.27 6.2089 6.8671 8.27 3.403 6.2089 8.27 9.673 6.538 5.135 6.538 1.0739 0 18.809 17.7352 9.9045 9.9045 9.9045 2.5 5 0 13.12 19.12 14.12 15.62 8.62 10.12 9.62 9.62 11.62 10.12 12.62 14.12 17.12 10.12 8.62 15.62 16.486 15.62 11.12 14.62 16.12 10.12 11.62 12.62 11.12 9.62 11.12 13.12 11.62 9.62 13.12 13.12 17.62 12.62 12.62 18.62 17.12 9.62 11.62 11.62 19.12 17.62 11.12 18.62 10.12 9.62 8.62 8.12 16.8846 16.8846 15.8321 15.0094 10.81 9.5374 10.2277 12.0949 12.0949 13.2026 12.5123 10.6451 10.6451 9.145 9.145 11.7026 11.0123 13.5949 13.5949 11.0374 11.7277 14.43 17.43 12.5831 13.43 13.6569 10.74 12.93 18.93 16.5 11.31 11.31 19.74 17.31 10.74 8.31 7.5 9.93 9.93 9.93 9.93 2.5 5 0 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 18 18 35 35 36 36 37 38 39 40 41 42 43 44 45 48 49 50 41 51 37 38 39 40 42 43 44 45 48 46 46 47 47 49 50 51 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1060 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 11 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FB9800600000000000000000018000000000000003C78B102000000000001D000001F00100800000E2CC1920C3FF693C81400A8003777740082882931222009D8213E6C988C667ACCF19B963828EED71BC8E827B040000800400000000000000080000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N1'-[2-fluoro-4-[[2-[[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]amino]-4-pyridyl]oxy]phenyl]-N1-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;dihydrate;trihydrochloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N1'-[2-fluoro-4-[[2-[[[4-(4-methyl-1-piperazinyl)-1-piperidinyl]-oxomethyl]amino]-4-pyridinyl]oxy]phenyl]-N1-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;dihydrate;trihydrochloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-<I>N</I>&apos;-[2-fluoro-4-[2-[[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]amino]pyridin-4-yl]oxyphenyl]-1-<I>N</I>-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;dihydrate;trihydrochloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-N'-[2-fluoro-4-[2-[[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]amino]pyridin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;dihydrate;trihydrochloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N1'-[2-fluoranyl-4-[2-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]carbonylamino]pyridin-4-yl]oxy-phenyl]-N1-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;dihydrate;trihydrochloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N'-[2-fluoro-4-[[2-[[4-(4-methylpiperazino)piperidine-1-carbonyl]amino]-4-pyridyl]oxy]phenyl]-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;dihydrate;trihydrochloride InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C33H37F2N7O4.3ClH.2H2O/c1-40-16-18-41(19-17-40)24-9-14-42(15-10-24)32(45)39-29-21-26(8-13-36-29)46-25-6-7-28(27(35)20-25)38-31(44)33(11-12-33)30(43)37-23-4-2-22(34)3-5-23;;;;;/h2-8,13,20-21,24H,9-12,14-19H2,1H3,(H,37,43)(H,38,44)(H,36,39,45);3*1H;2*1H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BZVXCWCIEKXIJJ-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 777.238672 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C33H44Cl3F2N7O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 779.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1CCN(CC1)C2CCN(CC2)C(=O)NC3=NC=CC(=C3)OC4=CC(=C(C=C4)NC(=O)C5(CC5)C(=O)NC6=CC=C(C=C6)F)F.O.O.Cl.Cl.Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1CCN(CC1)C2CCN(CC2)C(=O)NC3=NC=CC(=C3)OC4=CC(=C(C=C4)NC(=O)C5(CC5)C(=O)NC6=CC=C(C=C6)F)F.O.O.Cl.Cl.Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 121 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 777.238672 51 0 0 0 0 0 0 0 6 -1