49795798 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 9 8 8 7 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 16 16 17 18 18 19 19 20 21 22 22 23 23 24 25 25 26 26 27 28 28 29 27 15 20 12 13 15 6 9 14 17 14 20 41 21 24 10 11 30 12 31 32 13 33 34 35 36 37 38 16 18 17 39 40 19 21 23 42 22 43 25 26 24 44 45 27 46 28 47 29 29 48 49 1 2 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 2 1 2 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 9.4192 5.4641 6.8934 4.5981 4.5981 3.7891 6.3582 2.866 4.5981 3.732 5.4641 3.732 5.4641 5.4071 4.5981 5.0981 4.0981 3.732 2.866 7.1013 3.732 8.0524 2 2 8.2603 8.7955 9.2113 9.7465 9.9545 5.135 3.52 3.1215 6.0747 5.6762 3.1215 3.52 5.6762 6.0747 5.4625 3.7336 6.487 2.866 4.269 1.4631 1.4631 7.7995 8.6666 10.2073 10.5441 0.4105 -2.463 3.963 -0.963 2.037 2.6248 2.3158 -3.963 1.037 0.537 0.537 -0.463 -0.463 2.6248 -1.963 3.5758 3.5758 -2.463 -1.963 2.9849 -3.463 2.6759 -2.463 -3.463 1.6977 3.345 1.3887 3.036 2.0578 1.347 1.1196 0.4293 0.4293 1.1196 -0.3554 -1.0456 -1.0456 -0.3554 4.0774 4.0774 1.7093 -1.343 -3.773 -2.153 -3.773 1.2828 3.9514 3.4508 1.8662 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 8 8 14 16 18 18 19 22 22 23 25 26 27 28 6 14 17 21 24 16 17 19 21 23 25 26 24 27 28 29 29 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 583 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 00000371E07BB1000000000000000000000000000001600000003C588000000000000001F000001F00180000000C28C19A0C3DB093C81000AA02337774009284233582201DD8213864D88820FAC0DDD184A588789F02C8C9C71889008E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-fluoro-N-[2-[1-(pyridine-3-carbonyl)-4-piperidyl]pyrazol-3-yl]benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-fluoro-N-[2-[1-[oxo(3-pyridinyl)methyl]-4-piperidinyl]-3-pyrazolyl]benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-fluoro-<I>N</I>-[2-[1-(pyridine-3-carbonyl)piperidin-4-yl]pyrazol-3-yl]benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-fluoro-N-[2-[1-(pyridine-3-carbonyl)piperidin-4-yl]pyrazol-3-yl]benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-fluoranyl-N-[2-(1-pyridin-3-ylcarbonylpiperidin-4-yl)pyrazol-3-yl]benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-fluoro-N-[2-(1-nicotinoyl-4-piperidyl)pyrazol-3-yl]benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H20FN5O2/c22-17-5-1-3-15(13-17)20(28)25-19-6-10-24-27(19)18-7-11-26(12-8-18)21(29)16-4-2-9-23-14-16/h1-6,9-10,13-14,18H,7-8,11-12H2,(H,25,28) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 AWVCFMVTZARSFZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 393.16010306 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H20FN5O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 393.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CCC1N2C(=CC=N2)NC(=O)C3=CC(=CC=C3)F)C(=O)C4=CN=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CCC1N2C(=CC=N2)NC(=O)C3=CC(=CC=C3)F)C(=O)C4=CN=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 80.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 393.16010306 29 0 0 0 0 0 0 0 1 -1