53299535 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 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 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 2 3 4 5 5 6 6 7 8 8 8 9 9 9 10 10 11 12 13 13 13 13 14 15 15 15 16 16 16 17 17 17 18 18 19 19 19 20 20 21 21 22 22 22 23 23 23 24 24 25 25 26 26 27 27 28 28 29 31 32 32 32 33 33 33 34 34 34 35 35 35 36 21 27 36 36 36 30 35 37 73 37 11 14 20 11 15 42 12 14 12 18 16 17 38 39 25 19 40 41 21 43 44 22 45 46 26 28 23 47 48 24 49 50 51 32 52 53 33 54 55 29 34 29 56 30 57 30 31 31 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 37 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 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 60 61 62 63 64 65 66 67 68 69 70 71 72 73 8.6648 5.3249 5.6909 6.6909 7.6648 7.923 7.057 3.135 4.3919 4.0812 4.0812 4.6648 10.6648 3.135 3.724 10.1648 11.6648 5.6648 4.0347 2.269 9.1648 12.1648 3.3669 1.403 2.269 6.1648 7.6648 6.1648 1.403 7.1648 7.1648 13.1648 3.6775 0.5369 7.1648 6.1909 7.057 10.7725 10.0822 3.1771 3.3415 4.9986 10.0572 10.7474 11.5572 12.2474 4.5816 4.4173 2.269 9.2725 8.5822 12.2725 11.5822 2.82 2.9843 2.269 5.8548 5.8548 0.866 7.4748 13.1648 13.7848 13.1648 4.2668 3.8701 3.0882 0.8469 0 0.2269 6.6279 6.8548 7.7018 8.4599 3.135 11.234 12.6 10.868 1.403 11.734 13.234 3.635 4.8903 2.3303 3.9397 3.135 4.8671 2.635 5.6346 4.001 4.8671 3.135 6.5851 4.135 4.001 5.7331 7.3294 3.635 2.135 2.269 3.135 4.001 2.635 2.269 4.001 5.7331 8.2799 4.135 0.5369 11.734 12.234 5.4776 5.0791 5.9266 5.1467 5.0181 3.3905 3.789 4.2565 4.655 6.2931 7.073 4.755 4.6116 4.2131 6.3437 5.9451 7.6214 6.8415 1.515 1.732 4.538 2.325 4.538 5.1131 5.7331 6.3531 8.0873 8.8692 8.4725 4.672 4.445 3.5981 0.8469 0 0.2269 12.044 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 11 14 18 18 20 24 25 26 27 27 28 11 14 20 12 14 12 25 26 28 24 29 29 30 30 31 31 0 Compound Canonicalized 5 2011.06.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 563 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 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07B31804000000000000000000000000001600000003C400000000000005801F000001F04100800000C0CC5DF16BFBF9FCC1E08A80336F76C0082882D313AB009D8BA3E7C988C6EE2E4B99B9430286CD013E8E827B0D0B20E10000100000020002000020000004000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-butyl-2-(4-hexylsulfanyl-3-methoxy-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 N-butyl-2-[4-(hexylthio)-3-methoxyphenyl]-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 <I>N</I>-butyl-2-(4-hexylsulfanyl-3-methoxyphenyl)-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 N-butyl-2-(4-hexylsulfanyl-3-methoxyphenyl)-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 N-butyl-2-(4-hexylsulfanyl-3-methoxy-phenyl)-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-(hexylthio)-3-methoxy-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/C25H35N3OS.C2HF3O2/c1-5-7-9-10-16-30-22-13-12-20(17-21(22)29-4)24-25(26-15-8-6-2)28-18-19(3)11-14-23(28)27-24;3-2(4,5)1(6)7/h11-14,17-18,26H,5-10,15-16H2,1-4H3;(H,6,7) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JIOGAGCTWKUOSY-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 539.24294768 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H36F3N3O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 539.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCCSC1=C(C=C(C=C1)C2=C(N3C=C(C=CC3=N2)C)NCCCC)OC.C(=O)(C(F)(F)F)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCCSC1=C(C=C(C=C1)C2=C(N3C=C(C=CC3=N2)C)NCCCC)OC.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 2021.05.07 539.24294768 37 0 0 0 0 0 0 0 2 -1