24891800 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 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 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 2 3 4 5 5 6 6 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 20 20 21 23 23 24 25 26 26 27 27 28 28 28 29 29 30 31 31 32 32 32 33 33 33 34 34 35 35 36 36 37 37 38 39 11 17 39 39 39 19 32 40 72 40 22 25 26 21 25 22 28 55 12 13 41 14 42 43 15 44 45 16 46 47 16 48 49 50 51 18 19 20 52 23 21 24 22 24 53 54 27 29 56 30 57 31 58 59 30 33 60 34 35 61 62 63 64 65 66 36 67 37 68 38 69 38 70 71 40 1 1 1 1 1 1 1 1 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 1 1 1 2 2 1 1 1 1 2 2 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 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 12.7988 0 0.366 1.366 13.7988 2.5981 1.732 8.2689 9.2151 9.5258 12.2988 11.2988 12.7988 10.7988 12.2988 11.2988 12.2988 11.2988 12.7988 10.7988 9.7988 9.2151 12.2988 11.2988 8.2689 7.4029 7.4029 8.858 6.5369 6.5369 9.1686 14.2988 5.6708 10.1471 8.5008 10.4578 8.8114 9.7899 0.866 1.732 12.9188 11.4064 10.7161 13.2737 13.2737 10.3238 10.3238 12.1911 12.8814 10.7161 11.4064 10.9888 12.6088 10.9888 10.1325 7.4029 7.4029 8.311 8.4754 5.9999 14.8357 14.6088 13.7618 5.9808 5.1339 5.3608 10.5612 7.8941 11.0645 8.3974 9.9826 3.135 3.2087 4.6236 5.9896 4.2576 4.9407 5.1236 6.6236 5.4407 4.136 6.696 2.3426 2.3426 1.4766 1.4766 0.6106 0.6106 4.0747 4.0747 4.9407 4.9407 4.9407 5.7454 5.8067 5.8067 4.4407 5.9407 3.9407 7.4403 5.4407 4.4407 8.3908 5.8067 5.9407 8.597 9.1351 9.5475 10.0856 10.2918 5.1236 5.6236 2.3426 2.9532 2.5547 1.0781 1.8751 1.8751 1.0781 0 0.3985 0.3985 0 3.5378 6.3437 6.3437 6.8238 6.5607 3.3207 7.7323 6.9524 4.1307 5.4967 6.3437 6.1167 6.4776 6.2507 5.4038 8.1355 9.0072 9.6754 10.5471 10.8811 5.4336 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 9 9 17 17 18 19 20 21 23 25 26 27 29 31 31 34 35 36 37 22 25 26 21 25 18 19 20 23 24 22 24 27 29 30 30 34 35 36 37 38 38 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 677 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07B31804000000000000000000000000001600000003C60C100000000005801F400001F04100800000C0CC5DF16BFBF9FCC1E08A80336F76C0082882D313AB009D8BA3E7C988C6EE2E4B99B9430286CC013E8E82790D0830E20000080000020004000010000004000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-benzyl-2-(3-cyclohexylsulfanyl-4-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 2021.10.14 2-[3-(cyclohexylthio)-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 2021.10.14 <I>N</I>-benzyl-2-(3-cyclohexylsulfanyl-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 2021.10.14 N-benzyl-2-(3-cyclohexylsulfanyl-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 2021.10.14 2-(3-cyclohexylsulfanyl-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 2021.10.14 benzyl-[2-[3-(cyclohexylthio)-4-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 2021.10.14 InChI=1S/C28H31N3OS.C2HF3O2/c1-20-13-16-26-30-27(28(31(26)19-20)29-18-21-9-5-3-6-10-21)22-14-15-24(32-2)25(17-22)33-23-11-7-4-8-12-23;3-2(4,5)1(6)7/h3,5-6,9-10,13-17,19,23,29H,4,7-8,11-12,18H2,1-2H3;(H,6,7) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NQUJZPKVMDCICD-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 571.21164755 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C30H32F3N3O3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 571.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CN2C(=NC(=C2NCC3=CC=CC=C3)C4=CC(=C(C=C4)OC)SC5CCCCC5)C=C1.C(=O)(C(F)(F)F)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CN2C(=NC(=C2NCC3=CC=CC=C3)C4=CC(=C(C=C4)OC)SC5CCCCC5)C=C1.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 2021.10.14 571.21164755 40 0 0 0 0 0 0 0 2 -1