24939268 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 16 9 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 -1 12 1 1 1 1 1 2 3 3 4 5 8 8 8 9 9 10 10 11 12 13 13 14 14 14 15 15 15 15 16 16 16 17 17 17 18 18 19 19 21 22 23 24 24 24 26 27 27 27 28 28 28 29 29 30 31 31 32 32 33 34 35 35 35 6 7 32 35 30 11 20 12 12 18 19 21 20 23 21 26 23 22 25 26 25 29 53 16 17 20 36 18 37 38 19 39 40 41 42 43 44 22 25 24 27 28 45 46 47 48 49 50 51 52 30 31 33 34 54 33 34 55 56 57 58 59 2 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 2 1 1 2 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 2 1 1 2 1 2 1 1 1 1 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 2.866 4.5981 13.3059 7.1962 8.9282 2.366 3.366 9.7942 12.4968 8.9282 13.975 8.0622 7.1962 6.3301 11.5263 11.5263 10.6603 10.6603 9.7942 12.3923 8.9282 8.0622 13.475 13.8817 7.1962 8.0622 14.8762 13.2939 5.4641 4.5981 5.4641 3.732 3.732 4.5981 2 12.0632 11.7383 12.1369 11.0588 10.2617 10.2617 11.0588 9.5822 9.1836 14.1339 8.0622 14.941 15.4928 14.8114 13.7955 12.9295 12.7923 6.3301 6.001 3.1951 4.5981 1.69 1.4631 2.31 -2.7795 0.2205 0.3138 0.7205 0.7205 -1.9135 -3.6455 -0.7795 1.715 -2.2795 1.0569 0.2205 -2.2795 -0.7795 0.2205 -0.7795 0.7205 -1.2795 0.2205 0.7205 -1.2795 -0.7795 1.923 2.8365 -1.2795 -2.7795 2.941 3.6455 -1.2795 -0.7795 -2.2795 -2.2795 -1.2795 -2.7795 -3.2795 -0.0895 -1.3621 -0.6718 1.1955 1.1955 -1.7544 -1.7544 0.8031 0.1129 3.4029 -3.3995 2.3244 3.0058 3.5576 4.0099 4.1471 3.2811 -0.1595 -2.5895 -0.9695 -3.3995 -2.7426 -3.5895 -3.8164 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 9 9 10 10 11 13 13 21 22 29 29 30 31 32 32 11 20 20 23 21 26 23 25 26 22 25 30 31 33 34 33 34 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 833 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 12 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB9004000000000000000000000000001600000003C588000000000000001F000001F04140000000D08C1D30CB7F197D8500AA90027737770C28029311AB029D83938749A886872E0D9D19424086C9582C8C8273400000A00040000000000000008000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(2-fluoro-4-methylsulfonyl-phenyl)-6-[4-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-piperidyl]-5-nitro-pyrimidin-4-amine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(2-fluoro-4-methylsulfonylphenyl)-5-nitro-6-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1-piperidinyl]-4-pyrimidinamine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-(2-fluoro-4-methylsulfonylphenyl)-5-nitro-6-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-amine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(2-fluoro-4-methylsulfonylphenyl)-5-nitro-6-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-amine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(2-fluoranyl-4-methylsulfonyl-phenyl)-5-nitro-6-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-amine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2-fluoro-4-mesyl-phenyl)-[6-[4-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidino]-5-nitro-pyrimidin-4-yl]amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H24FN7O5S/c1-12(2)18-26-21(34-27-18)13-6-8-28(9-7-13)20-17(29(30)31)19(23-11-24-20)25-16-5-4-14(10-15(16)22)35(3,32)33/h4-5,10-13H,6-9H2,1-3H3,(H,23,24,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DGBKNTVAKIFYNU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 505.15436623 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H24FN7O5S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 505.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)C1=NOC(=N1)C2CCN(CC2)C3=NC=NC(=C3[N+](=O)[O-])NC4=C(C=C(C=C4)S(=O)(=O)C)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)C1=NOC(=N1)C2CCN(CC2)C3=NC=NC(=C3[N+](=O)[O-])NC4=C(C=C(C=C4)S(=O)(=O)C)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 168 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 505.15436623 35 0 0 0 0 0 0 0 1 -1