1045135 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 26 27 28 28 29 29 29 30 30 32 32 34 34 35 19 33 33 33 24 31 56 31 14 15 18 16 17 19 18 20 20 23 25 18 22 19 26 44 16 36 37 17 38 39 40 41 42 43 21 22 24 45 29 46 47 27 27 48 28 30 31 32 33 49 50 51 34 52 35 53 35 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 2 1 2 1 1 1 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 14.8612 13.8651 12.8613 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 12.9895 4.269 13.8574 4.269 12.9856 3.403 14.7215 13.8613 13.8497 14.7176 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 12.4475 15.2596 13.8473 15.2534 2 -2.5121 -0.026 0.9779 -0.0182 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 -1.5188 1.5221 -1.0221 -1.4779 -2.5187 2.0221 -1.5254 -0.0221 -3.0221 -2.5254 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 -2.8267 -1.2175 -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 26 26 28 30 32 34 18 20 20 25 18 22 21 22 24 27 27 28 30 32 34 35 35 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 864 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 11 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BB1804000000000000000000000000000000000003C588100000000000081C000001F04100800000C0CC19A143FF897C81200AC02B6F76C008280293502A909D8212864D8886CBEC8D9D19464886CB002C8D8E79891020E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 8-ethyl-5-oxo-2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperazin-1-yl]pyrido[2,3-d]pyrimidine-6-carboxylic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 8-ethyl-5-oxo-2-[4-[sulfanylidene-[2-(trifluoromethyl)anilino]methyl]-1-piperazinyl]-6-pyrido[2,3-d]pyrimidinecarboxylic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 8-ethyl-5-oxo-2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperazin-1-yl]pyrido[2,3-d]pyrimidine-6-carboxylic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 8-ethyl-5-oxo-2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperazin-1-yl]pyrido[2,3-d]pyrimidine-6-carboxylic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 8-ethyl-5-oxidanylidene-2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperazin-1-yl]pyrido[2,3-d]pyrimidine-6-carboxylic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 8-ethyl-5-keto-2-[4-[[2-(trifluoromethyl)phenyl]thiocarbamoyl]piperazino]pyrido[2,3-d]pyrimidine-6-carboxylic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H21F3N6O3S/c1-2-29-12-14(19(33)34)17(32)13-11-26-20(28-18(13)29)30-7-9-31(10-8-30)21(35)27-16-6-4-3-5-15(16)22(23,24)25/h3-6,11-12H,2,7-10H2,1H3,(H,27,35)(H,33,34) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 ZGGMATOKRDGWJQ-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 506.13479421 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C22H21F3N6O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 506.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCN1C=C(C(=O)C2=CN=C(N=C21)N3CCN(CC3)C(=S)NC4=CC=CC=C4C(F)(F)F)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCN1C=C(C(=O)C2=CN=C(N=C21)N3CCN(CC3)C(=S)NC4=CC=CC=C4C(F)(F)F)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 134 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 506.13479421 35 0 0 0 0 0 0 0 1 -1