24891814 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 17 9 9 9 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 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 7 7 7 8 8 8 9 9 10 11 12 13 13 14 14 15 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 22 23 24 25 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 34 35 35 36 37 34 37 37 37 38 61 38 10 12 14 10 15 39 11 12 11 13 17 19 20 16 40 21 41 42 18 25 18 43 44 23 45 24 46 27 28 23 24 26 47 48 49 50 51 29 30 31 52 32 53 34 54 35 55 33 56 33 57 58 36 36 59 60 38 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 2 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 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 10.6648 4.0749 4.4409 5.4409 6.673 5.807 3.135 4.3919 4.0812 4.0812 4.6648 3.135 5.6648 2.269 3.724 1.403 2.269 1.403 6.1648 6.1648 4.0347 7.6648 7.1648 7.1648 0.5369 8.6648 5.0132 3.3669 9.1648 9.1648 5.3239 3.6775 4.656 10.1648 10.1648 10.6648 4.9409 5.807 4.9986 2.269 3.1771 3.3415 2.269 0.866 5.8548 5.8548 7.4748 7.4748 0.8469 0 0.2269 5.4273 2.7602 8.8548 8.8548 5.9306 3.2635 4.8486 10.4748 11.2848 7.2099 0 10.0374 11.4034 9.6713 10.5374 12.0374 2.232 3.4873 0.9273 2.5368 1.732 1.232 1.732 2.732 4.2316 2.232 0.7321 1.232 0.866 2.5981 5.1821 1.732 0.866 2.5981 2.732 1.732 5.3883 5.9264 0.866 2.5981 6.3389 6.877 7.0832 0.866 2.5981 1.732 10.5374 11.0374 3.6152 3.352 4.5236 3.7437 0.1121 0.9221 0.3291 3.135 0.3291 3.135 3.269 3.042 2.1951 4.9269 5.7986 0.3291 3.135 6.4667 7.3384 7.6725 3.135 1.732 10.8474 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 8 8 8 7 7 7 9 9 10 12 13 13 14 16 17 19 20 21 21 22 22 26 26 27 28 29 30 31 32 34 35 10 12 14 11 12 11 17 19 20 16 18 18 23 24 27 28 23 24 29 30 31 32 34 35 33 33 36 36 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 640 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B31800400000000000000000000000001600000003C60C100000000005801F400001F02100800000C0AC19F343FB89FCC1A00A80336F76C0082802D3117A009D8A03876988868E2C19B91942008688002C8C8271080C00EC0000020000000008000004000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-benzyl-2-[4-(3-chlorophenyl)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 2021.05.07 2-[4-(3-chlorophenyl)phenyl]-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 2021.05.07 <I>N</I>-benzyl-2-[4-(3-chlorophenyl)phenyl]-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 2021.05.07 N-benzyl-2-[4-(3-chlorophenyl)phenyl]-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 2021.05.07 2-[4-(3-chlorophenyl)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 2021.05.07 benzyl-[2-[4-(3-chlorophenyl)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 2021.05.07 InChI=1S/C27H22ClN3.C2HF3O2/c1-19-10-15-25-30-26(27(31(25)18-19)29-17-20-6-3-2-4-7-20)22-13-11-21(12-14-22)23-8-5-9-24(28)16-23;3-2(4,5)1(6)7/h2-16,18,29H,17H2,1H3;(H,6,7) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 COXJJTRYMSHDHW-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 537.1430892 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C29H23ClF3N3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 538.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CN2C(=NC(=C2NCC3=CC=CC=C3)C4=CC=C(C=C4)C5=CC(=CC=C5)Cl)C=C1.C(=O)(C(F)(F)F)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CN2C(=NC(=C2NCC3=CC=CC=C3)C4=CC=C(C=C4)C5=CC(=CC=C5)Cl)C=C1.C(=O)(C(F)(F)F)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 66.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 537.1430892 38 0 0 0 0 0 0 0 2 -1