11689883 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 9 8 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 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 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 17 18 18 19 20 20 21 22 22 22 24 24 25 25 26 27 27 28 29 29 29 17 16 22 16 23 10 11 14 12 13 16 19 23 43 23 24 47 26 28 12 30 31 13 32 33 34 35 36 37 15 38 39 17 18 19 20 40 21 21 41 42 44 45 46 25 26 27 48 49 28 50 29 51 52 53 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 2 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 2.866 2 3.732 6.3301 2.866 2.866 4.5981 5.4641 8.0622 2 3.732 2 3.732 2.866 3.732 2.866 3.732 4.5981 4.5981 5.4641 5.4641 2 5.4641 6.3301 6.3301 7.1962 7.1962 8.0622 8.9282 1.788 1.3894 4.3426 3.9441 1.3894 1.788 3.9441 4.3426 2.654 2.2554 4.5981 6.001 6.001 4.0611 1.38 2 2.62 4.9272 5.7932 7.1962 7.1962 9.2382 9.4651 8.6182 1.5 -5 -5 2.5 -1.5 -3.5 2.5 4 4.5 -2 -2 -3 -3 -0.5 -0 -4.5 1 -0.5 1.5 -0 1 -6 3 4.5 5.5 4 6 5.5 6 -1.4174 -2.1077 -2.1077 -1.4174 -2.8923 -3.5826 -3.5826 -2.8923 0.0826 -0.6077 -1.12 -0.31 1.31 2.81 -6 -6.62 -6 4.31 5.81 3.38 6.62 5.4631 6.31 6.5369 8 8 8 8 8 8 8 8 8 8 8 8 9 9 15 15 17 18 19 20 24 24 25 27 26 28 17 18 19 20 21 21 25 26 27 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 558 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB1000000000000000000000000000000000000003C588000000000000001C000001F00100000000C08C11E0E3FC893C81400A80334675C0082802031122008D8203874988860E2C09191942008689602C8C8271080000E00000040000000000000008000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 4-[[2-fluoro-3-[(6-methyl-3-pyridyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[[2-fluoro-3-[[[(6-methyl-3-pyridinyl)amino]-oxomethyl]amino]phenyl]methyl]-1-piperazinecarboxylic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 4-[[2-fluoro-3-[(6-methylpyridin-3-yl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 4-[[2-fluoro-3-[(6-methylpyridin-3-yl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 4-[[2-fluoranyl-3-[(6-methylpyridin-3-yl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[2-fluoro-3-[(6-methyl-3-pyridyl)carbamoylamino]benzyl]piperazine-1-carboxylic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H24FN5O3/c1-14-6-7-16(12-22-14)23-19(27)24-17-5-3-4-15(18(17)21)13-25-8-10-26(11-9-25)20(28)29-2/h3-7,12H,8-11,13H2,1-2H3,(H2,23,24,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RFUBTTPMWSKEIW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 401.18631781 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H24FN5O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 401.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=NC=C(C=C1)NC(=O)NC2=CC=CC(=C2F)CN3CCN(CC3)C(=O)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=NC=C(C=C1)NC(=O)NC2=CC=CC(=C2F)CN3CCN(CC3)C(=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 86.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 401.18631781 29 0 0 0 0 0 0 0 1 -1