53299545 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 16 9 9 9 8 8 8 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 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 5 6 6 7 8 8 8 9 9 9 10 10 11 12 13 14 14 14 15 15 16 16 16 17 17 18 18 18 19 19 20 20 21 21 22 22 22 23 24 24 25 26 26 26 27 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 22 23 34 34 34 27 33 35 67 35 11 13 17 11 14 38 12 13 12 15 20 16 36 37 21 24 18 39 40 19 41 29 42 43 25 30 25 44 23 45 26 31 46 27 28 47 48 32 49 50 28 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 35 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 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 22 1 26 31 46 3 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 7.6648 3.2834 3.6494 4.6494 8.6648 5.8815 5.0154 3.135 4.3919 4.0812 4.0812 4.6648 3.135 3.724 5.6648 4.0347 2.269 3.3669 1.403 2.269 6.1648 7.1648 7.1648 6.1648 1.403 7.6648 7.6648 7.1648 3.6775 0.5369 6.1648 7.1648 9.1648 4.1494 5.0154 3.1771 3.3415 4.9986 4.5816 4.4173 2.269 2.82 2.9843 2.269 5.8548 6.8548 5.8548 0.866 8.1398 8.1398 7.4748 4.2668 3.8701 3.0882 0.8469 0 0.2269 6.1648 5.5448 6.1648 6.6279 6.8548 7.7018 9.7018 9.4748 8.6279 6.4184 3.135 12.966 14.332 12.6 4.8671 13.466 14.966 5.3671 6.6223 4.0623 5.6718 4.8671 4.3671 7.3666 4.8671 8.3171 5.8671 9.0614 5.3671 3.8671 4.001 2.269 4.001 5.7331 4.3671 1.403 4.8671 5.7331 10.012 5.8671 2.269 0.5369 5.7331 13.466 13.966 7.6586 6.8787 6.7502 8.0251 8.805 6.4871 9.3535 8.5735 3.2471 3.4641 2.8059 6.27 4.0571 1.0044 1.8015 6.27 9.8194 10.6013 10.2046 6.404 6.1771 5.3301 2.889 2.269 1.649 0.8469 0 0.2269 5.4231 6.27 6.0431 13.776 8 8 8 8 8 8 8 8 8 8 8 8 8 3 8 8 8 8 8 8 10 10 11 13 15 15 17 19 20 21 22 23 24 27 11 13 17 12 13 12 20 21 24 19 25 25 23 31 27 28 28 0 Compound Canonicalized 5 2011.06.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 549 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07B31804000000000000000000000000001600000003C400000000000005801F000001F04100800000C0CC5DF16BFBF9FCC1E08A80336F76C0082882D313AB009D8BA3E7C988C6EE2E4B99B9430286CD013E8E82790D0830E20000080000020004000010000004000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-butyl-2-(4-methoxy-3-sec-butylsulfanyl-phenyl)-6-methyl-imidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-(butan-2-ylthio)-4-methoxyphenyl]-N-butyl-6-methyl-3-imidazo[1,2-a]pyridinamine;2,2,2-trifluoroacetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-butan-2-ylsulfanyl-4-methoxyphenyl)-<I>N</I>-butyl-6-methylimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-butan-2-ylsulfanyl-4-methoxyphenyl)-N-butyl-6-methylimidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3-butan-2-ylsulfanyl-4-methoxy-phenyl)-N-butyl-6-methyl-imidazo[1,2-a]pyridin-3-amine;2,2,2-tris(fluoranyl)ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 butyl-[2-[4-methoxy-3-(sec-butylthio)phenyl]-6-methyl-imidazo[1,2-a]pyridin-3-yl]amine;2,2,2-trifluoroacetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H31N3OS.C2HF3O2/c1-6-8-13-24-23-22(25-21-12-9-16(3)15-26(21)23)18-10-11-19(27-5)20(14-18)28-17(4)7-2;3-2(4,5)1(6)7/h9-12,14-15,17,24H,6-8,13H2,1-5H3;(H,6,7) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YVUVWKNIKRNFOY-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 511.21164755 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H32F3N3O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 511.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCNC1=C(N=C2N1C=C(C=C2)C)C3=CC(=C(C=C3)OC)SC(C)CC.C(=O)(C(F)(F)F)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCNC1=C(N=C2N1C=C(C=C2)C)C3=CC(=C(C=C3)OC)SC(C)CC.C(=O)(C(F)(F)F)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 101 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 511.21164755 35 1 0 1 0 0 0 0 2 -1