55984578 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 9 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 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 5 6 6 6 7 7 7 8 8 9 9 9 9 10 10 10 11 11 13 13 14 15 15 16 17 17 18 18 19 20 21 22 22 23 23 24 25 25 26 26 27 28 28 29 29 30 30 31 19 12 16 21 11 16 38 12 13 39 14 21 42 24 30 10 11 32 33 12 34 35 36 37 14 15 17 19 40 18 20 41 22 23 20 43 24 25 44 26 45 28 27 46 27 47 48 29 49 31 50 31 51 52 1 2 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 1 2 1 2 2 1 1 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 8.9282 8.9282 8.9282 4.5981 9.7942 7.1962 5.4641 2.866 8.9282 8.0622 8.9282 8.0622 7.1962 6.3301 8.0622 9.7942 6.3301 10.6603 8.0622 7.1962 4.5981 10.6603 11.5263 3.732 11.5263 12.3923 12.3923 3.732 2.866 2 2 9.1403 9.5388 7.8501 7.4516 8.7162 8.3176 10.3312 6.6592 8.5991 5.7932 5.4641 7.1962 10.1233 11.5263 11.5263 12.9292 12.9292 4.269 2.866 1.4631 1.4631 -4.75 -1.75 3.25 -4.25 1.75 -1.75 -2.75 -3.25 0.25 -0.25 1.25 -1.25 -2.75 -3.25 -3.25 2.75 -4.25 3.25 -4.25 -4.75 -3.25 4.25 2.75 -2.75 4.75 3.25 4.25 -1.75 -1.25 -2.75 -1.75 -0.3326 0.3577 0.3326 -0.3577 1.8326 1.1423 1.44 -1.44 -2.94 -4.56 -2.13 -5.37 4.56 2.13 5.37 2.94 4.56 -1.44 -0.63 -3.06 -1.44 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 14 15 17 18 18 19 22 23 24 25 26 28 29 30 24 30 14 15 17 19 20 22 23 20 25 26 28 27 27 29 31 31 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 612 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 3 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 00000371E07BB1000000000000000000000000000000000000003C608000000000000001D000001F00100000000C08C19E0C3CC092C81000A8033577540082802037022008D8A1B874D80860F2C095B1942108609600C8C9871C88008E00000000000000200000000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(4-benzamidobutanoylamino)-4-fluoro-phenyl]pyridine-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-[(4-benzamido-1-oxobutyl)amino]-4-fluorophenyl]-2-pyridinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[2-(4-benzamidobutanoylamino)-4-fluorophenyl]pyridine-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(4-benzamidobutanoylamino)-4-fluorophenyl]pyridine-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(4-benzamidobutanoylamino)-4-fluoranyl-phenyl]pyridine-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-(4-benzamidobutanoylamino)-4-fluoro-phenyl]picolinamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H21FN4O3/c24-17-11-12-18(28-23(31)19-9-4-5-13-25-19)20(15-17)27-21(29)10-6-14-26-22(30)16-7-2-1-3-8-16/h1-5,7-9,11-13,15H,6,10,14H2,(H,26,30)(H,27,29)(H,28,31) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NDNDQWGERNZASB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 420.15976871 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H21FN4O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 420.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)C(=O)NCCCC(=O)NC2=C(C=CC(=C2)F)NC(=O)C3=CC=CC=N3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)C(=O)NCCCC(=O)NC2=C(C=CC(=C2)F)NC(=O)C3=CC=CC=N3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 100 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 420.15976871 31 0 0 0 0 0 0 0 1 -1