24892529 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 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 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 2 3 4 5 5 6 6 7 8 8 8 9 9 9 10 10 11 12 13 14 14 15 15 16 16 16 17 17 18 18 19 19 19 20 20 21 22 22 23 24 24 24 25 26 27 27 28 28 28 29 29 29 30 30 30 31 31 32 32 33 33 34 34 35 36 36 36 37 16 21 37 37 37 25 36 38 68 38 11 13 15 11 19 39 12 13 12 14 20 18 22 17 40 24 28 41 23 29 21 42 27 43 44 23 45 25 26 46 47 30 48 49 26 50 31 32 51 52 53 54 55 56 57 58 59 33 60 34 61 35 62 35 63 64 65 66 67 38 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 16 1 24 28 41 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 68 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 5.6648 2.269 7.1648 1.403 6.1648 3.724 2.269 7.1648 6.1648 1.403 7.6648 7.6648 7.1648 4.0347 6.1648 0.5369 7.1648 3.3669 5.0132 3.6775 5.3239 4.656 9.1648 4.1494 5.0154 4.9986 2.269 6.8548 5.8548 3.1771 3.3415 2.269 5.8548 0.866 8.1398 8.1398 7.4748 6.1648 5.5448 6.1648 0.8469 0 0.2269 6.6279 6.8548 7.7018 2.7602 5.4273 3.2635 5.9306 4.8486 9.7018 9.4748 8.6279 6.4184 3.135 13.1723 14.5384 12.8063 4.8671 13.6723 15.1723 5.3671 6.6223 4.0623 5.6718 4.8671 4.3671 4.8671 5.8671 2.269 5.3671 4.001 7.3666 3.8671 4.001 5.7331 4.3671 1.403 4.8671 5.7331 8.3171 2.269 5.8671 0.5369 9.0614 8.5234 10.012 9.4739 10.2182 5.7331 13.6723 14.1723 6.7502 6.4871 2.8059 3.4641 7.6586 6.8787 3.2471 6.27 4.0571 1.0044 1.8015 6.27 2.889 2.269 1.649 6.404 6.1771 5.3301 0.8469 0 0.2269 8.9336 8.0619 10.4734 9.6017 10.8075 5.4231 6.27 6.0431 13.9823 8 8 8 8 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 11 13 14 14 15 16 17 18 20 21 22 25 27 27 31 32 33 34 11 13 15 12 13 12 20 18 22 17 28 23 21 23 25 26 26 31 32 33 34 35 35 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 626 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 00000371E07B31804000000000000000000000000001600000003C608000000000005801F400001F04100800000C0CC5DF16BFBF9FCC1E08A80336F76C0082882D313AB009D8BA3E7C988C6EE2E4B99B9430286CC013E8E82790D0830E20000080000020004000010000004000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-benzyl-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]-6-methyl-N-(phenylmethyl)-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>-benzyl-2-(3-butan-2-ylsulfanyl-4-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-benzyl-2-(3-butan-2-ylsulfanyl-4-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 2-(3-butan-2-ylsulfanyl-4-methoxy-phenyl)-6-methyl-N-(phenylmethyl)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 benzyl-[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/C26H29N3OS.C2HF3O2/c1-5-19(3)31-23-15-21(12-13-22(23)30-4)25-26(27-16-20-9-7-6-8-10-20)29-17-18(2)11-14-24(29)28-25;3-2(4,5)1(6)7/h6-15,17,19,27H,5,16H2,1-4H3;(H,6,7) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KWCYREZHJUJWGU-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 545.19599749 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C28H30F3N3O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 545.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(C)SC1=C(C=CC(=C1)C2=C(N3C=C(C=CC3=N2)C)NCC4=CC=CC=C4)OC.C(=O)(C(F)(F)F)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(C)SC1=C(C=CC(=C1)C2=C(N3C=C(C=CC3=N2)C)NCC4=CC=CC=C4)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 2021.05.07 545.19599749 38 1 0 1 0 0 0 0 2 -1