16678941 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 9 9 8 8 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 5 6 6 7 8 8 8 9 9 10 10 10 10 11 11 11 12 12 13 13 15 15 16 16 17 18 18 20 22 22 23 23 24 24 25 26 26 27 27 27 28 28 29 29 30 30 31 31 32 21 21 14 17 21 19 21 33 51 33 14 20 40 20 23 11 12 13 14 12 34 35 36 37 15 16 17 38 18 39 19 19 41 22 24 42 25 26 25 43 27 28 29 44 45 46 30 47 31 48 32 33 32 49 50 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 2 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 13.8651 13.8651 8.0622 12.4725 12.4725 2 3.732 7.1962 5.4641 8.9282 9.4282 8.4282 9.7942 8.0622 10.6603 9.7942 11.5263 10.6603 11.5263 6.3301 13.0561 6.3301 4.5981 5.4641 4.5981 3.732 3.732 3.732 2.866 2.866 2 2 2.866 10.0108 9.5359 8.3205 7.8456 10.6603 9.2573 7.1962 10.6603 6.8671 5.4641 3.422 3.1951 4.042 4.269 2.866 1.4631 1.4631 2 -2.3978 -1.2222 -2.31 -1.0053 -2.6147 2.19 2.19 -0.81 -0.81 -0.81 0.056 0.056 -1.31 -1.31 -0.81 -2.31 -1.31 -2.81 -2.31 -1.31 -1.81 -2.31 -1.31 -2.81 -2.31 -0.81 -2.81 0.19 -1.31 0.69 -0.81 0.19 1.69 -0.156 0.6666 0.6666 -0.156 -0.19 -2.62 -0.19 -3.43 -2.62 -3.43 -2.2731 -3.12 -3.3469 0.5 -1.93 -1.12 0.5 2.81 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 13 13 15 16 17 18 20 22 23 24 26 26 28 29 30 31 20 23 15 16 17 18 19 19 22 24 25 25 28 29 30 31 32 32 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 776 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 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 00000371E07B39800000000000000000000018000001200000003C608000000000004801D000001F00100800000E0C819E1033BE92C81600A80327F27C0082882925222009982136ECD89D26F2C4BD9BA4712A6CD513CEF9A798DDF3DFA0000300000040004000060000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridyl]benzoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[6-[[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-oxomethyl]amino]-3-methyl-2-pyridinyl]benzoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methylpyridin-2-yl]benzoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methylpyridin-2-yl]benzoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[6-[[1-[2,2-bis(fluoranyl)-1,3-benzodioxol-5-yl]cyclopropyl]carbonylamino]-3-methyl-pyridin-2-yl]benzoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridyl]benzoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C24H18F2N2O5/c1-13-5-8-19(27-20(13)14-3-2-4-15(11-14)21(29)30)28-22(31)23(9-10-23)16-6-7-17-18(12-16)33-24(25,26)32-17/h2-8,11-12H,9-10H2,1H3,(H,29,30)(H,27,28,31) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UFSKUSARDNFIRC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 452.11837800 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C24H18F2N2O5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 452.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(N=C(C=C1)NC(=O)C2(CC2)C3=CC4=C(C=C3)OC(O4)(F)F)C5=CC(=CC=C5)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(N=C(C=C1)NC(=O)C2(CC2)C3=CC4=C(C=C3)OC(O4)(F)F)C5=CC(=CC=C5)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 97.8 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 452.11837800 33 0 0 0 0 0 0 0 1 -1