49786535 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 17 9 9 9 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 5 6 7 8 8 9 9 9 10 10 10 10 11 11 12 12 14 14 16 16 17 17 18 19 19 20 20 21 21 22 22 23 23 24 25 25 26 26 27 27 28 29 29 32 32 32 30 31 31 31 11 13 15 28 13 18 15 21 37 11 12 33 34 15 35 13 14 16 17 19 20 18 36 38 22 39 23 40 25 26 24 28 24 41 43 27 42 29 44 30 31 32 30 45 46 47 48 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 11 5 10 15 35 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 12.4939 11.9939 10.6279 12.36 6.4103 8.4939 2 4.5981 8.4939 6.4103 6.9939 5.4641 5.4641 4.5981 7.9939 4.5981 3.732 3.732 3.732 5.4641 9.4939 3.732 5.4641 4.5981 9.9939 9.9939 10.9939 2.866 10.9939 11.4939 11.4939 2.866 6.9477 6.1593 7.2756 3.1951 8.1839 3.1951 3.1951 6.001 6.001 9.6839 4.5981 9.6839 11.3039 3.486 2.866 2.246 -1.634 -4.232 -3.866 -2.866 -1.5727 0.0981 2.732 -1.768 -1.634 0.0368 -0.7679 -0.2679 -1.268 0.2321 -0.7679 1.232 -0.2679 -1.268 1.732 1.732 -1.634 2.732 2.732 3.232 -2.5 -0.7679 -2.5 3.232 -0.7679 -1.634 -3.366 4.232 0.346 0.6037 -1.3202 0.0421 -2.1709 -1.578 1.422 1.422 3.042 -3.0369 3.852 -0.231 -0.231 4.232 4.852 4.232 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 12 12 14 16 16 17 19 20 21 21 22 23 25 26 27 29 13 18 15 13 14 17 19 20 18 22 23 25 26 24 24 27 29 30 30 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 707 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B31800400000000000000000000000001200000003C608000000000005801D000001F02100000000C1EE19A363EC492C81400A802B577540282882035272008D8217C6ED80E2672C5B79F8F3928E4D411D8E987B8DDF28E80004240000100000000848000020000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(3-acetylphenyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2,3-dihydrofuro[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-acetylphenyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2,3-dihydrofuro[2,3-b]pyridine-2-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(3-acetylphenyl)-<I>N</I>-[4-chloro-3-(trifluoromethyl)phenyl]-2,3-dihydrofuro[2,3-b]pyridine-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(3-acetylphenyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2,3-dihydrofuro[2,3-b]pyridine-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-chloranyl-3-(trifluoromethyl)phenyl]-4-(3-ethanoylphenyl)-2,3-dihydrofuro[2,3-b]pyridine-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-(3-acetylphenyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2,3-dihydrofuro[2,3-b]pyridine-2-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H16ClF3N2O3/c1-12(30)13-3-2-4-14(9-13)16-7-8-28-22-17(16)11-20(32-22)21(31)29-15-5-6-19(24)18(10-15)23(25,26)27/h2-10,20H,11H2,1H3,(H,29,31) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QDBAYFZKRMYLKU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 460.0801546 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H16ClF3N2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 460.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)C1=CC=CC(=C1)C2=C3CC(OC3=NC=C2)C(=O)NC4=CC(=C(C=C4)Cl)C(F)(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)C1=CC=CC(=C1)C2=C3CC(OC3=NC=C2)C(=O)NC4=CC(=C(C=C4)Cl)C(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 68.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 460.0801546 32 1 0 1 0 0 0 0 1 -1