53313017 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 9 9 9 8 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 6 7 8 8 8 9 9 9 10 10 11 12 13 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 20 21 21 21 22 22 24 25 25 26 27 27 28 28 28 29 29 30 30 31 31 32 32 34 34 34 35 35 35 36 36 36 36 23 34 33 35 37 65 37 11 15 18 11 13 40 12 15 12 16 14 38 39 17 41 42 22 19 20 28 43 44 25 45 23 46 24 47 23 24 27 26 48 49 26 50 51 29 30 52 53 54 31 55 32 56 33 57 33 58 59 60 61 62 63 64 37 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 1 1 2 1 2 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 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 4.7164 4.3504 5.7164 6.7988 10.7988 6.9484 6.0824 2.269 3.5259 3.2152 3.2152 3.7988 2.858 3.1687 2.269 4.7988 2.5008 1.403 5.2988 5.2988 6.7988 1.403 6.2988 6.2988 0.5369 0.5369 7.7988 2.8115 8.2988 8.2988 9.2988 9.2988 9.7988 6.2988 11.2988 5.2164 6.0824 2.3111 2.4755 4.1325 3.7156 3.5512 1.9539 2.1183 1.403 4.9888 4.9888 1.403 6.6088 0 0 3.4008 3.0041 2.2222 7.9888 7.9888 9.6088 9.6088 5.7619 5.9888 6.8358 11.8358 11.6088 10.7619 7.4854 1.732 0.366 0 5.7678 7.4998 0.866 2.366 7.9998 9.2551 6.6951 8.3046 7.4998 9.9994 10.9499 6.9998 7.4998 11.6942 8.4998 6.6338 8.3658 7.4998 6.4998 6.6338 8.3658 7.9998 6.9998 7.4998 12.6447 6.6338 8.3658 6.6338 8.3658 7.4998 4.9018 8.3658 0.866 1.366 10.2914 9.5115 9.3829 10.6579 11.4378 11.9862 11.2063 9.1198 6.0969 8.9028 5.8798 8.9028 8.3098 6.6898 12.4521 13.234 12.8373 6.0969 8.9028 6.0969 8.9028 5.2118 4.3648 4.5918 8.0558 8.9028 8.6758 1.176 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 21 22 25 27 27 29 30 31 32 11 15 18 12 15 12 22 19 20 25 23 24 23 24 26 26 29 30 31 32 33 33 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 594 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B39800000000000000000000000000001600000003C608000000000005801F400001F00100800000C0CC19F163FBE9FCC1E00A80336F76C0082882D3132A009D8A03E7C988C6EE2C4B99B9430286CD013C8E827B0D0F20EE000010000080000C000020000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-butyl-2-[3-methoxy-4-(4-methoxyphenyl)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 N-butyl-2-[3-methoxy-4-(4-methoxyphenyl)phenyl]-3-imidazo[1,2-a]pyridinamine;2,2,2-trifluoroacetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-butyl-2-[3-methoxy-4-(4-methoxyphenyl)phenyl]imidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-butyl-2-[3-methoxy-4-(4-methoxyphenyl)phenyl]imidazo[1,2-a]pyridin-3-amine;2,2,2-trifluoroacetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-butyl-2-[3-methoxy-4-(4-methoxyphenyl)phenyl]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-[2-[3-methoxy-4-(4-methoxyphenyl)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/C25H27N3O2.C2HF3O2/c1-4-5-15-26-25-24(27-23-8-6-7-16-28(23)25)19-11-14-21(22(17-19)30-3)18-9-12-20(29-2)13-10-18;3-2(4,5)1(6)7/h6-14,16-17,26H,4-5,15H2,1-3H3;(H,6,7) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OMQBSVONFBXSKX-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 515.20319087 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H28F3N3O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 515.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCNC1=C(N=C2N1C=CC=C2)C3=CC(=C(C=C3)C4=CC=C(C=C4)OC)OC.C(=O)(C(F)(F)F)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCNC1=C(N=C2N1C=CC=C2)C3=CC(=C(C=C3)C4=CC=C(C=C4)OC)OC.C(=O)(C(F)(F)F)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 85.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 515.20319087 37 0 0 0 0 0 0 0 2 -1