56603528 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 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 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 12 12 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 23 23 24 25 26 26 27 28 28 29 29 30 30 31 31 32 32 34 34 34 35 25 28 35 35 35 33 34 36 62 36 11 15 18 11 12 41 13 15 13 14 37 38 16 17 39 40 19 20 22 23 42 43 21 44 24 45 25 46 24 48 26 47 49 50 51 52 27 27 53 54 29 30 31 55 32 56 33 57 33 58 59 60 61 36 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 2 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 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 6.7988 4.3504 4.7164 5.7164 10.7988 6.9484 6.0824 2.269 3.5259 3.2152 3.2152 2.858 3.7988 3.1687 2.269 4.7988 2.5008 1.403 1.403 5.2988 0.5369 5.2988 2.8115 0.5369 6.2988 6.2988 6.7988 7.7988 8.2988 8.2988 9.2988 9.2988 9.7988 11.2988 5.2164 6.0824 2.3111 2.4755 3.7156 3.5512 4.1325 1.9539 2.1183 1.403 1.403 4.9888 4.9888 0 3.4008 3.0041 2.2222 0 6.6088 7.4188 7.9888 7.9888 9.6088 9.6088 10.7619 11.6088 11.8358 7.4854 1.403 11.234 12.6 10.868 1.403 11.734 13.234 3.635 4.8903 2.3303 3.9397 5.6346 3.135 6.5851 2.635 3.135 7.3294 4.135 2.135 2.269 3.635 4.001 8.2799 2.635 2.269 4.001 3.135 1.403 2.269 0.5369 2.269 0.5369 1.403 0.5369 11.734 12.234 5.9266 5.1467 6.2931 7.073 5.0181 7.6214 6.8415 4.755 1.515 1.732 4.538 3.945 8.0873 8.8692 8.4725 2.325 4.538 3.135 2.8059 0 2.8059 0 0.2269 0 0.8469 12.044 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 11 15 16 16 18 19 20 21 22 25 26 28 28 29 30 31 32 11 15 18 13 15 13 19 20 22 21 24 25 24 26 27 27 29 30 31 32 33 33 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 568 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B31804000000000000000000000000001600000003C608000000000005801F400001F04100800000C0CC1DF163FBF9FCC1E08A80336F76C0082882D313AB009D8B83E7C988C6EE2E4B99B9430286CD013E8E82790C0800E00800080000000000100010000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-butyl-2-[3-(4-methoxyphenyl)sulfanylphenyl]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 2021.10.14 N-butyl-2-[3-[(4-methoxyphenyl)thio]phenyl]-3-imidazo[1,2-a]pyridinamine;2,2,2-trifluoroacetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-butyl-2-[3-(4-methoxyphenyl)sulfanylphenyl]imidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-butyl-2-[3-(4-methoxyphenyl)sulfanylphenyl]imidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-butyl-2-[3-(4-methoxyphenyl)sulfanylphenyl]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 2021.10.14 butyl-[2-[3-[(4-methoxyphenyl)thio]phenyl]imidazo[1,2-a]pyridin-3-yl]amine;2,2,2-trifluoroacetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C24H25N3OS.C2HF3O2/c1-3-4-15-25-24-23(26-22-10-5-6-16-27(22)24)18-8-7-9-21(17-18)29-20-13-11-19(28-2)12-14-20;3-2(4,5)1(6)7/h5-14,16-17,25H,3-4,15H2,1-2H3;(H,6,7) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KPNHCKDHFOLEQC-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 517.16469736 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C26H26F3N3O3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 517.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCNC1=C(N=C2N1C=CC=C2)C3=CC(=CC=C3)SC4=CC=C(C=C4)OC.C(=O)(C(F)(F)F)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCNC1=C(N=C2N1C=CC=C2)C3=CC(=CC=C3)SC4=CC=C(C=C4)OC.C(=O)(C(F)(F)F)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 101 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 517.16469736 36 0 0 0 0 0 0 0 2 -1