69089966 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 8 8 8 8 7 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 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 19 20 21 22 23 23 24 25 25 26 26 27 27 28 29 29 30 30 31 32 32 34 34 34 35 35 35 19 24 31 34 33 35 10 19 44 20 21 23 18 24 49 21 22 10 11 12 13 36 37 14 15 38 39 40 41 42 43 16 45 17 46 18 47 18 48 20 22 25 50 27 51 26 28 52 29 30 28 53 54 31 55 32 56 33 33 57 58 59 60 61 62 63 2 2 1 1 1 1 1 1 1 1 1 1 1 1 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 2 1 1 2 1 1 2 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 4.3211 10.8134 14.774 15.3953 5.9674 3.732 11.1706 4.6783 7.2566 6.2781 8.2351 7.0504 7.4628 8.5458 8.903 9.5243 9.8815 10.1921 4.9889 4.6783 3.732 5.2619 2.866 11.4813 2.866 12.4598 2 2 13.1276 12.7705 14.1061 13.749 14.4168 15.7525 15.706 6.2575 5.6643 7.6571 6.9225 6.4437 6.8562 7.5907 8.0695 6.3815 8.1317 8.7104 9.7169 10.2955 11.5847 5.8819 2.866 2.866 1.4631 1.4631 12.935 12.3564 13.9416 15.8804 16.3592 15.6246 16.2953 15.8986 15.1167 -0.3349 2.8034 0.9829 2.884 -0.873 -2.3345 1.1086 -3.6392 0.2837 0.0775 0.4899 1.2622 -0.6948 1.4404 -0.2544 1.6467 -0.0482 0.9024 -1.0792 -2.0298 -3.3345 -2.8345 -1.8345 2.0591 -3.8345 2.2653 -2.3345 -3.3345 1.521 3.2158 1.7272 3.4221 2.6778 1.1892 3.8345 0.6972 0.1648 1.3901 1.8689 1.1344 -0.8227 -1.3015 -0.5669 -1.3345 1.9019 -0.8437 2.236 -0.5096 0.6471 -2.8345 -1.2145 -4.4545 -2.0245 -3.6445 0.9317 3.6773 4.0114 0.5825 1.317 1.7958 3.6419 4.4238 4.0271 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 6 8 8 11 11 14 15 16 17 20 21 23 25 26 26 27 29 30 31 32 20 21 23 21 22 14 15 16 17 18 18 22 25 27 28 29 30 28 31 32 33 33 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 724 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB8000000000000000000000000000001600000003C608000000000005801F400001E00100000000E0CC19F063FF69FCC1C00A8033777740082882D3732A009D8A1BEFCD88D6EFAC4FDBB9431AA6CD613CAE9E7BADCD2CFA8000100000040005000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-[4-[(3,4-dimethoxybenzoyl)amino]phenyl]-2-methyl-propyl]imidazo[1,2-a]pyridine-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-[4-[[(3,4-dimethoxyphenyl)-oxomethyl]amino]phenyl]-2-methylpropyl]-3-imidazo[1,2-a]pyridinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[2-[4-[(3,4-dimethoxybenzoyl)amino]phenyl]-2-methylpropyl]imidazo[1,2-a]pyridine-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-[4-[(3,4-dimethoxybenzoyl)amino]phenyl]-2-methylpropyl]imidazo[1,2-a]pyridine-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-[4-[(3,4-dimethoxyphenyl)carbonylamino]phenyl]-2-methyl-propyl]imidazo[1,2-a]pyridine-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-methyl-2-[4-(veratroylamino)phenyl]propyl]imidazo[1,2-a]pyridine-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C27H28N4O4/c1-27(2,17-29-26(33)21-16-28-24-7-5-6-14-31(21)24)19-9-11-20(12-10-19)30-25(32)18-8-13-22(34-3)23(15-18)35-4/h5-16H,17H2,1-4H3,(H,29,33)(H,30,32) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HUHVPOJCJPVMLA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 472.21105539 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C27H28N4O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 472.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(CNC(=O)C1=CN=C2N1C=CC=C2)C3=CC=C(C=C3)NC(=O)C4=CC(=C(C=C4)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)(CNC(=O)C1=CN=C2N1C=CC=C2)C3=CC=C(C=C3)NC(=O)C4=CC(=C(C=C4)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 94 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 472.21105539 35 0 0 0 0 0 0 0 1 -1