53313039 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 17 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 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 2 3 4 5 6 6 7 7 8 9 9 9 10 10 10 11 11 12 13 14 14 14 15 15 16 16 16 17 18 18 18 19 19 19 20 20 21 22 22 23 23 24 24 24 25 25 26 27 28 29 30 30 30 31 31 31 32 32 32 33 33 33 34 28 18 21 34 34 34 26 33 35 64 35 12 17 22 12 14 38 13 17 13 15 16 36 37 20 23 19 39 40 25 24 30 41 31 42 43 21 44 26 28 45 27 46 32 47 48 29 49 27 50 29 51 52 53 54 55 56 57 58 59 60 61 62 63 35 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18 2 24 30 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 5.1337 12.2616 0.366 0 1.366 13.2616 2.5981 1.732 7.7318 8.9887 8.678 8.678 9.2616 8.3208 10.2616 8.6315 7.7318 11.7616 7.9636 10.7616 11.7616 6.8658 10.7616 12.2616 6.8658 12.2616 11.7616 5.9997 5.9997 10.7616 8.2743 11.7616 13.7616 0.866 1.732 7.7739 7.9383 9.5953 9.1784 9.014 11.4516 7.4167 7.5811 10.4516 6.8658 10.4516 12.7365 12.7365 6.8658 12.0716 5.4628 10.7616 10.1416 10.7616 8.8636 8.4669 7.685 11.2247 11.4516 12.2985 14.2985 14.0716 13.2247 3.135 5.8671 3.135 5.8497 4.4836 4.1176 4.8671 4.9836 6.4836 5.3671 6.6223 4.0623 5.6718 4.8671 7.3666 4.8671 8.3171 4.3671 2.269 9.0614 4.001 4.001 5.8671 5.7331 1.403 3.8671 4.8671 5.7331 5.3671 4.3671 2.269 10.012 0.5369 5.7331 4.9836 5.4836 7.6586 6.8787 6.7502 8.0251 8.805 2.8059 9.3535 8.5735 3.4641 6.4871 6.27 1.0044 1.8015 3.2471 6.27 4.0571 2.889 2.269 1.649 9.8194 10.6013 10.2046 0.8469 0 0.2269 5.4231 6.27 6.0431 5.2937 8 8 8 8 8 8 8 8 8 3 8 8 8 8 8 8 8 9 9 9 11 11 12 15 15 17 18 20 21 22 23 25 26 28 12 17 22 13 17 13 20 23 25 30 21 26 28 27 29 27 29 0 Compound Canonicalized 5 2011.06.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 555 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B31804400000000000000000000000001600000003C400000000000005801F000001F06100800000C0EC5DF36BFBF9FCC1E08A80336F76C0082882D313FB009D8BA3E7E988C6EE2E5BB9BD430286CD013E8E82790D0830E20000080000020004000010000004000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-butyl-6-chloro-2-(4-methoxy-3-sec-butylsulfanyl-phenyl)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]-N-butyl-6-chloro-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 2-(3-butan-2-ylsulfanyl-4-methoxyphenyl)-<I>N</I>-butyl-6-chloroimidazo[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 2-(3-butan-2-ylsulfanyl-4-methoxyphenyl)-N-butyl-6-chloroimidazo[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)-N-butyl-6-chloranyl-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-[6-chloro-2-[4-methoxy-3-(sec-butylthio)phenyl]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/C22H28ClN3OS.C2HF3O2/c1-5-7-12-24-22-21(25-20-11-9-17(23)14-26(20)22)16-8-10-18(27-4)19(13-16)28-15(3)6-2;3-2(4,5)1(6)7/h8-11,13-15,24H,5-7,12H2,1-4H3;(H,6,7) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 AMQYCGJHVGUOAI-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 531.1570251 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H29ClF3N3O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 532.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCNC1=C(N=C2N1C=C(C=C2)Cl)C3=CC(=C(C=C3)OC)SC(C)CC.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)Cl)C3=CC(=C(C=C3)OC)SC(C)CC.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 2021.05.07 531.1570251 35 1 0 1 0 0 0 0 2 -1