53299515 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 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 2 3 4 5 5 6 6 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 19 19 20 20 20 21 23 24 25 26 26 26 27 27 27 28 28 29 29 30 30 31 31 31 32 33 33 33 34 34 34 35 35 35 36 11 17 36 36 36 18 33 37 71 37 22 25 28 22 26 52 21 25 12 13 38 14 39 40 15 41 42 16 43 44 16 45 46 47 48 18 19 23 24 49 21 23 24 22 50 51 29 27 53 54 31 55 56 30 57 32 58 32 34 35 59 60 61 62 63 64 65 66 67 68 69 70 37 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 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 8.6648 4.0024 4.3684 5.3684 7.6648 6.6005 5.7344 3.135 4.3919 4.0812 9.1648 10.1648 8.6648 10.6648 9.1648 10.1648 7.6648 7.1648 7.1648 5.6648 4.6648 4.0812 6.1648 6.1648 3.135 3.724 4.0347 2.269 2.269 1.403 3.3669 1.403 7.1648 0.5369 3.6775 4.8684 5.7344 8.5448 10.0572 10.7474 8.1899 8.1899 11.1398 11.1398 9.2725 8.5822 10.7474 10.0572 7.4748 5.8548 5.8548 4.9986 3.1771 3.3415 4.5816 4.4173 2.269 2.269 2.82 2.9843 0.866 6.6279 6.8548 7.7018 0.8469 0 0.2269 4.2668 3.8701 3.0882 7.1374 3.135 11.234 12.6001 10.868 1.403 11.734 13.234 3.635 4.8903 2.3303 4.001 4.001 4.8671 4.8671 5.7331 5.7331 3.135 2.269 4.001 3.135 3.135 3.9397 2.269 4.001 2.635 5.6346 6.5851 4.135 2.135 3.635 7.3294 2.635 0.5369 4.135 8.2799 11.734 12.234 4.001 3.3905 3.789 5.2656 4.4685 4.4685 5.2656 6.3437 5.9451 5.9451 6.3437 4.538 1.732 4.538 5.0181 5.9266 5.1467 6.2931 7.073 4.755 1.515 7.6214 6.8415 2.325 0.8469 0 0.2269 4.672 4.445 3.5981 8.0873 8.8692 8.4725 12.044 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 17 17 18 19 20 20 21 25 28 29 30 22 25 28 21 25 18 19 23 24 23 24 22 29 30 32 32 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 598 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07B31804000000000000000000000000001600000003C608000000000005801F000001F04100800000C0CC5DF16BFBF9FCC1E08A80336F76C0082882D313AB009D8BA3E7C988C6EE2E4B99B9430286CD013E8E827B0D0B20E10000100000020002000020000004000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-butyl-2-(4-cyclohexylsulfanyl-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-(cyclohexylthio)-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-cyclohexylsulfanyl-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-cyclohexylsulfanyl-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-cyclohexylsulfanyl-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-(cyclohexylthio)-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/C25H33N3OS.C2HF3O2/c1-4-5-15-26-25-24(27-23-14-11-18(2)17-28(23)25)19-12-13-22(21(16-19)29-3)30-20-9-7-6-8-10-20;3-2(4,5)1(6)7/h11-14,16-17,20,26H,4-10,15H2,1-3H3;(H,6,7) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DXHSWWJPQLFLSJ-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 537.22729761 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H34F3N3O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 537.6 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)SC4CCCCC4)OC.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)SC4CCCCC4)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 2021.05.07 537.22729761 37 0 0 0 0 0 0 0 2 -1