24891778 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 24 24 24 25 25 26 27 27 28 28 29 30 31 32 32 32 33 33 33 34 34 34 35 35 35 36 20 26 36 36 36 30 35 37 73 37 11 14 21 11 15 44 12 14 12 18 16 17 38 39 23 19 40 41 20 42 43 22 45 46 25 28 24 47 48 49 50 29 53 32 51 52 27 54 33 55 56 26 57 30 29 34 31 58 59 31 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 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 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 72 73 12.7986 0 0.366 1.366 13.7986 2.5981 1.732 8.2688 9.5257 9.215 9.215 9.7986 12.2986 8.2688 8.8578 12.7986 12.7986 10.7986 9.1685 12.2986 7.4028 12.2986 7.4028 8.5006 11.2986 12.2986 6.5367 11.2986 6.5367 12.7986 12.2986 12.7986 8.8113 5.6707 14.2986 0.866 1.732 11.8237 11.8237 8.3109 8.4753 13.2736 13.2736 10.1323 13.2736 13.2736 9.7154 9.551 11.8237 11.8237 11.8237 11.8237 7.4028 7.4028 7.9537 8.1181 10.9886 10.9886 5.9998 12.6086 12.2617 13.1086 13.3355 9.4006 9.0039 8.222 5.3607 5.1338 5.9807 14.8355 14.6086 13.7617 3.135 5.7331 5.7827 7.1487 5.4167 7.4651 6.2827 7.7827 7.9651 9.2204 6.6604 8.2699 7.4651 3.135 6.9651 9.9647 4.001 2.269 7.4651 10.9152 4.8671 8.4651 1.403 6.4651 11.6595 6.5991 6.5991 6.9651 8.3312 7.9651 7.4651 8.3312 0.5369 12.61 6.4651 8.3312 6.2827 6.7827 3.5335 2.7365 10.2567 9.4768 3.6025 4.3996 9.3482 1.8705 2.6675 10.6232 11.4031 5.2656 4.4685 1.8015 1.0044 9.0851 5.8451 11.9515 11.1716 6.0622 8.8681 8.2751 8.8681 0.2269 0 0.8469 12.4174 13.1994 12.8026 7.0021 6.1551 5.9282 8.0212 8.8681 8.6412 6.5927 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 21 23 25 26 27 28 30 11 14 21 12 14 12 23 25 28 29 27 26 30 29 31 31 0 Compound Canonicalized 5 2010.01.29 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 00000371F07B31804000000000000000000000000001600000003C400000000000005801F000001F04100800000C0CC5DF16BFBF9FCC1E08A80336F76C0082882D313AB009D8BA3E7C988C6EE2E4B99B9430286CD013E8E82790D0830E20000080000020004000010000004000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-butyl-2-(3-hexylsulfanyl-4-methoxy-phenyl)-7-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-[3-(hexylthio)-4-methoxyphenyl]-7-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-(3-hexylsulfanyl-4-methoxyphenyl)-7-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-(3-hexylsulfanyl-4-methoxyphenyl)-7-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-(3-hexylsulfanyl-4-methoxy-phenyl)-7-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-[3-(hexylthio)-4-methoxy-phenyl]-7-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/c1-5-7-9-10-16-30-22-18-20(11-12-21(22)29-4)24-25(26-14-8-6-2)28-15-13-19(3)17-23(28)27-24;3-2(4,5)1(6)7/h11-13,15,17-18,26H,5-10,14,16H2,1-4H3;(H,6,7) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RTRJSGNYMZTHQA-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=CC(=C1)C2=C(N3C=CC(=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=CC(=C1)C2=C(N3C=CC(=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