24891802 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 74 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 1 1 2 3 4 5 5 6 6 7 8 8 8 9 9 9 10 10 11 12 12 12 12 13 14 14 14 15 15 15 16 17 17 18 18 19 19 19 20 20 21 21 22 23 23 24 24 24 25 25 26 26 27 28 29 29 29 30 31 31 32 32 32 33 33 34 34 35 35 36 36 37 38 38 38 39 18 21 39 39 39 28 38 40 74 40 11 16 20 11 24 51 13 16 13 14 15 41 42 17 18 43 44 19 45 46 25 22 26 47 48 29 49 50 23 52 22 28 53 27 32 31 54 55 27 56 30 57 58 30 59 60 61 62 33 34 63 64 65 35 66 36 67 37 68 37 69 70 71 72 73 40 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 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 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 74 12.7987 0 0.366 1.366 13.7987 2.5981 1.732 8.2689 9.5258 9.2151 9.2151 12.2987 9.7987 12.7987 12.7987 8.2689 10.7987 12.2987 12.2987 7.4029 12.2987 11.2987 6.5368 8.8579 7.4029 11.2987 6.5368 12.7987 12.7987 12.2987 9.1686 5.6708 10.1471 8.5008 10.4578 8.8114 9.7899 14.2987 0.866 1.732 11.8238 11.8238 13.2737 13.2737 13.2737 13.2737 11.8238 11.8238 11.8238 11.8238 10.1325 7.4029 10.9887 8.311 8.4754 7.4029 10.9887 5.9999 12.2618 13.1087 13.3357 12.6087 5.9808 5.1339 5.3608 10.5612 7.8941 11.0644 8.3974 9.9825 14.8357 14.6087 13.7618 3.135 5.7331 5.8858 7.2518 5.5198 7.4651 6.3858 7.8858 7.9651 9.2204 6.6604 8.2699 3.135 7.4651 4.001 2.269 6.9651 7.4651 4.8671 1.403 8.4651 6.5991 6.5991 7.9651 9.9647 6.4651 8.3312 6.9651 7.4651 0.5369 8.3312 10.9152 8.4651 11.1214 11.6595 12.072 12.61 12.8163 8.3312 6.3858 6.8858 3.5335 2.7365 3.6025 4.3996 1.8705 2.6675 5.2656 4.4685 1.8015 1.0044 9.3482 9.0851 6.0622 10.2567 9.4768 5.8451 8.8681 6.6551 0.2269 0 0.8469 8.8681 9.0021 8.7751 7.9282 10.66 11.5317 12.1998 13.0715 13.4056 8.0212 8.8681 8.6412 6.6958 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 16 17 17 20 21 21 23 25 26 28 31 31 33 34 35 36 11 16 20 13 16 13 25 22 26 23 22 28 27 27 30 30 33 34 35 36 37 37 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 641 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 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07B31804000000000000000000000000001600000003C608000000000005801F400001F04100800000C0CC5DF16BFBF9FCC1E08A80336F76C0082882D313AB009D8BA3E7C988C6EE2E4B99B9430286CC013E8E82790D0830E20000080000020004000010000004000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-benzyl-2-(3-hexylsulfanyl-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-(hexylthio)-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-hexylsulfanyl-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-hexylsulfanyl-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-hexylsulfanyl-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-(hexylthio)-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/C28H33N3OS.C2HF3O2/c1-4-5-6-10-17-33-25-18-23(14-15-24(25)32-3)27-28(29-19-22-11-8-7-9-12-22)31-20-21(2)13-16-26(31)30-27;3-2(4,5)1(6)7/h7-9,11-16,18,20,29H,4-6,10,17,19H2,1-3H3;(H,6,7) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 TVRDBPADUACMGY-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 573.22729761 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C30H34F3N3O3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 573.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCCCSC1=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 2021.10.14 CCCCCCSC1=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 2021.10.14 101 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 573.22729761 40 0 0 0 0 0 0 0 2 -1