1517823 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 16 9 9 9 8 8 8 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 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 6 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 20 21 21 22 23 23 23 24 25 25 26 27 27 28 28 28 29 29 30 30 32 32 33 33 34 19 35 35 35 24 31 56 31 14 15 18 16 17 19 18 20 20 23 25 18 22 19 27 44 16 36 37 17 38 39 40 41 42 43 21 22 24 45 28 46 47 26 26 48 31 29 30 49 50 51 32 52 33 53 34 35 34 54 55 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 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 11.2536 16.4574 16.0861 15.0928 5.135 2.5369 3.403 8.6651 10.3933 6.895 5.135 7.801 12.1254 9.5331 8.6613 10.3972 9.5254 7.801 11.2574 6.001 6.001 6.895 5.135 5.135 4.269 4.269 12.9895 4.269 13.8574 12.9856 3.403 14.7215 13.8497 14.7176 15.5894 9.9334 9.1364 8.0511 8.447 11.0073 10.6115 9.125 9.9221 12.1277 6.8878 5.3471 5.7456 3.732 3.959 3.732 4.579 13.8598 12.4475 13.8473 15.2534 2 -2.5121 -0.5321 -1.8967 -0.1608 3.0221 1.5221 3.0221 -0.0021 -1.0087 -0.0126 0.0221 1.5429 -1.0154 0.4946 -1.0021 -0.0087 -1.5054 0.5013 -1.5121 0.5221 1.5221 2.0567 -0.9779 2.0221 0.5221 1.5221 -1.5188 -1.4779 -1.0221 -2.5187 2.0221 -1.5254 -3.0221 -2.5254 -1.0288 0.968 0.9711 -0.892 -1.5838 -0.1188 0.573 -1.9788 -1.9819 -0.3954 2.6767 -1.5605 -0.8703 0.2121 -0.941 -1.7879 -2.0149 -0.4021 -2.8267 -3.6421 -2.8375 1.8321 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 11 11 12 12 20 21 21 24 25 27 27 29 30 32 33 18 20 20 25 18 22 21 22 24 26 26 29 30 32 33 34 34 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 864 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 11 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB1804000000000000000000000000000000000003C588100000000000081C000001F04100800000C0CC19A143FF897C81200AC02B6F76C008280293502A909D8212864D8886CBEC8D9D19464886CB002C8D8E79891020E00000040000000000000008000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-ethyl-5-oxo-2-[4-[[3-(trifluoromethyl)phenyl]carbamothioyl]piperazin-1-yl]pyrido[2,3-d]pyrimidine-6-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-ethyl-5-oxo-2-[4-[sulfanylidene-[3-(trifluoromethyl)anilino]methyl]-1-piperazinyl]-6-pyrido[2,3-d]pyrimidinecarboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-ethyl-5-oxo-2-[4-[[3-(trifluoromethyl)phenyl]carbamothioyl]piperazin-1-yl]pyrido[2,3-d]pyrimidine-6-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-ethyl-5-oxo-2-[4-[[3-(trifluoromethyl)phenyl]carbamothioyl]piperazin-1-yl]pyrido[2,3-d]pyrimidine-6-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-ethyl-5-oxidanylidene-2-[4-[[3-(trifluoromethyl)phenyl]carbamothioyl]piperazin-1-yl]pyrido[2,3-d]pyrimidine-6-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 8-ethyl-5-keto-2-[4-[[3-(trifluoromethyl)phenyl]thiocarbamoyl]piperazino]pyrido[2,3-d]pyrimidine-6-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H21F3N6O3S/c1-2-29-12-16(19(33)34)17(32)15-11-26-20(28-18(15)29)30-6-8-31(9-7-30)21(35)27-14-5-3-4-13(10-14)22(23,24)25/h3-5,10-12H,2,6-9H2,1H3,(H,27,35)(H,33,34) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 USYVBPXJSBDUTJ-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 506.13479421 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H21F3N6O3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 506.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN1C=C(C(=O)C2=CN=C(N=C21)N3CCN(CC3)C(=S)NC4=CC=CC(=C4)C(F)(F)F)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCN1C=C(C(=O)C2=CN=C(N=C21)N3CCN(CC3)C(=S)NC4=CC=CC(=C4)C(F)(F)F)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 134 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 506.13479421 35 0 0 0 0 0 0 0 1 2