53312847 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 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 2 3 4 4 5 5 6 7 7 7 8 8 8 9 9 10 11 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 18 19 19 20 20 21 22 22 23 23 24 24 24 25 25 26 27 27 28 28 28 29 29 30 30 31 31 32 32 34 34 34 35 35 35 35 33 34 36 64 36 10 12 16 10 13 39 11 12 11 15 17 14 37 38 18 40 41 20 23 21 42 19 43 24 44 45 21 28 22 46 47 25 27 26 48 49 50 51 26 52 53 29 30 54 55 56 31 57 32 58 33 59 33 60 61 62 63 36 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 2 2 1 2 1 1 1 1 1 1 2 1 1 1 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 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 4.1909 3.8249 5.1909 9.1648 6.423 5.557 3.135 4.3919 4.0812 4.0812 4.6648 3.135 3.724 4.0347 5.6648 2.269 2.269 3.3669 1.403 6.1648 1.403 7.1648 6.1648 3.6775 7.6648 7.1648 7.6648 0.5369 8.6648 7.1648 9.1648 7.6648 8.6648 10.1648 4.6909 5.557 3.1771 3.3415 4.9986 4.5816 4.4173 2.269 2.269 2.82 2.9843 5.8548 0.866 5.8548 4.2668 3.8701 3.0882 8.2848 7.4748 0.2269 0 0.8469 8.9748 6.5448 9.7848 7.3548 10.1648 10.7848 10.1648 6.9599 1.732 0.366 0 4.9848 0.866 2.366 9.8149 11.0702 8.5102 10.1196 9.3149 8.8149 11.8145 12.765 9.3149 10.3149 8.3149 13.5093 8.8149 8.4489 9.8149 8.4489 10.1809 14.4598 9.3149 10.1809 7.5828 8.3149 7.5828 6.7168 6.7168 5.8508 5.8508 4.9848 0.866 1.366 12.1065 11.3266 11.198 12.473 13.2529 10.9349 7.6949 13.8013 13.0214 7.9119 10.1249 10.7179 14.2672 15.0491 14.6524 9.3149 10.7179 8.8518 8.0049 7.778 8.1198 6.7168 6.7168 5.3139 4.3648 4.9848 5.6048 1.176 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 9 9 10 12 15 15 16 17 19 20 22 23 25 27 27 29 30 31 32 10 12 16 11 12 11 17 20 23 21 19 21 22 25 26 26 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 2021.10.14 576 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 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 00000371E07B31800000000000000000000000000001600000003C608000000000005801F400001F00100800000C0CC19F163FBE9FCC1E00A80336F76C0082882D3132A009D8A03E7C988C6EE2C4B99B9430286CD013C8E82790C0F00EA0000200000000004000040000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-butyl-2-[3-(4-methoxyphenyl)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 2021.10.14 N-butyl-2-[3-(4-methoxyphenyl)phenyl]-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 2021.10.14 <I>N</I>-butyl-2-[3-(4-methoxyphenyl)phenyl]-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 2021.10.14 N-butyl-2-[3-(4-methoxyphenyl)phenyl]-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 2021.10.14 N-butyl-2-[3-(4-methoxyphenyl)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 2021.10.14 butyl-[2-[3-(4-methoxyphenyl)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 2021.10.14 InChI=1S/C25H27N3O.C2HF3O2/c1-4-5-14-26-25-24(27-23-16-18(2)13-15-28(23)25)21-8-6-7-20(17-21)19-9-11-22(29-3)12-10-19;3-2(4,5)1(6)7/h6-13,15-17,26H,4-5,14H2,1-3H3;(H,6,7) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 KKNXHCDMPCPAGR-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 499.20827625 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C27H28F3N3O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 499.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCNC1=C(N=C2N1C=CC(=C2)C)C3=CC=CC(=C3)C4=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)C)C3=CC=CC(=C3)C4=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 75.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 499.20827625 36 0 0 0 0 0 0 0 2 -1