49791100 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 17 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 12 12 12 14 14 15 15 16 16 17 18 18 18 19 19 20 20 21 21 22 23 23 24 25 25 26 26 27 28 28 29 30 31 31 31 27 8 11 13 30 13 18 37 11 17 22 30 48 9 12 13 10 32 33 11 14 34 35 36 15 16 19 20 17 38 39 21 40 41 22 42 23 43 25 26 24 24 44 45 27 46 28 47 29 29 49 50 31 51 52 53 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 8 2 9 12 13 3 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 4.7392 4.6783 6.9844 3.732 5.9664 2.866 4.5981 5.2619 4.6783 3.732 3.732 6.0709 6.0709 2.866 2.866 2 2 6.7754 3.732 2 6.6709 3.732 2 2.866 5.7573 7.4799 5.6528 7.3754 6.4618 4.5981 5.4641 5.2156 4.4272 6.4353 6.5725 5.7065 5.4 1.4631 1.4631 7.3714 7.0472 4.269 1.4631 1.4631 2.866 5.2557 8.0463 5.135 7.8769 6.397 5.7741 6.001 5.1541 -5.1458 -0.9779 -0.3542 5.3268 -1.7555 -1.1732 3.8268 -0.1732 0.6316 0.3268 -0.6732 0.4146 -0.761 0.8268 1.8268 0.3268 -0.6732 -2.3433 2.3268 2.3268 -3.3378 3.3268 3.3268 3.8268 -3.7445 -3.9256 -4.739 -4.9201 -5.3268 4.8268 5.3268 0.9408 1.1985 -0.087 0.779 0.9162 -2.0076 0.6368 -0.9832 -2.5142 -1.786 2.0168 2.0168 3.6368 4.4468 -3.3801 -3.6734 3.5168 -5.2845 -5.9434 4.7899 5.6368 5.8638 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 8 10 10 14 15 15 16 19 20 21 21 22 23 25 26 27 28 11 17 12 11 14 16 19 20 17 22 23 25 26 24 24 27 28 29 29 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 662 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 00000371E07B30000400000000000000000000000001200000003C608000000000005801D000001E02100000000C4EC19A243EC492C81400A8023577540282882031272008D8A17C6E980E2672C5B39F8F3828E4D611D8E807B8DDF28E8000006000000000000000C000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(3-acetamidophenyl)-N-[(3-chlorophenyl)methyl]-2-methyl-3H-furo[2,3-b]pyridine-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(3-acetamidophenyl)-N-[(3-chlorophenyl)methyl]-2-methyl-3H-furo[2,3-b]pyridine-2-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(3-acetamidophenyl)-<I>N</I>-[(3-chlorophenyl)methyl]-2-methyl-3<I>H</I>-furo[2,3-b]pyridine-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(3-acetamidophenyl)-N-[(3-chlorophenyl)methyl]-2-methyl-3H-furo[2,3-b]pyridine-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(3-acetamidophenyl)-N-[(3-chlorophenyl)methyl]-2-methyl-3H-furo[2,3-b]pyridine-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(3-acetamidophenyl)-N-(3-chlorobenzyl)-2-methyl-3H-furo[2,3-b]pyridine-2-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H22ClN3O3/c1-15(29)28-19-8-4-6-17(12-19)20-9-10-26-22-21(20)13-24(2,31-22)23(30)27-14-16-5-3-7-18(25)11-16/h3-12H,13-14H2,1-2H3,(H,27,30)(H,28,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WCKCCWNWMJSXDE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 435.1349693 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H22ClN3O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 435.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)NC1=CC=CC(=C1)C2=C3CC(OC3=NC=C2)(C)C(=O)NCC4=CC(=CC=C4)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)NC1=CC=CC(=C1)C2=C3CC(OC3=NC=C2)(C)C(=O)NCC4=CC(=CC=C4)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 80.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 435.1349693 31 1 0 1 0 0 0 0 1 -1