49852997 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 9 8 8 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 2 3 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 15 15 15 16 16 18 18 19 19 20 21 21 23 23 24 24 25 25 26 27 27 29 29 30 30 31 32 32 33 31 14 17 22 28 50 28 11 16 19 14 15 17 12 17 37 22 27 44 13 18 13 14 34 22 35 36 21 23 20 38 20 39 40 24 41 25 42 26 28 26 43 45 29 30 31 46 32 47 33 33 48 49 1 2 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 12 9 14 13 11 34 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 4.1701 6.297 6.665 5.3903 8.4531 7.5871 10.1851 6.2038 7.7864 3.808 9.3761 7.6819 8.4251 6.7038 5.2092 10.1851 6.8729 9.6851 10.9942 10.6851 9.3191 4.8025 11.0512 9.3191 11.0512 10.1851 3.4013 8.4531 3.989 2.4067 3.5823 2 2.5878 8.2962 4.6077 5.2525 8.3234 9.3207 11.5838 11.0496 8.7822 11.5881 11.5881 3.4436 10.1851 4.6056 2.0423 1.3834 2.3356 7.9162 5.2419 -1.1054 2.3954 2.5012 -4.9319 -3.4319 -0.9319 0.6741 1.0106 1.7968 -0.3441 0.016 -0.6531 -0.1919 0.7787 -1.9319 1.4173 0.607 -0.3441 0.607 -2.4319 1.6922 -2.4319 -3.4319 -3.4319 -3.9319 2.7103 -3.9319 3.5193 2.8148 4.4328 3.7284 4.5374 -1.2596 0.6287 0.1602 1.3205 1.1086 -0.5357 1.1086 -2.1219 -2.1219 -3.7419 1.2952 -4.5519 3.4545 2.3132 3.7932 5.1038 -5.2419 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 11 16 16 18 19 21 23 24 25 27 27 29 30 31 32 11 19 18 21 23 20 20 24 25 26 26 29 30 31 32 33 33 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 834 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB900000000000000000000000000000162C0000030600000000000000001D000001F00100800000C08C19E0C3DC893CC1200A80335F75C0082802035022008D821B86CD88866F2C095B19471086CD723C8D987BCC8208E00000040000000000000008000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[2-[(Z)-[1-[2-(3-fluoroanilino)-2-oxo-ethyl]-2,5-dioxo-imidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[2-[(Z)-[1-[2-(3-fluoroanilino)-2-oxoethyl]-2,5-dioxo-4-imidazolidinylidene]methyl]-1-pyrrolyl]benzoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[2-[(<I>Z</I>)-[1-[2-(3-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[2-[(Z)-[1-[2-(3-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[2-[(Z)-[1-[2-[(3-fluorophenyl)amino]-2-oxidanylidene-ethyl]-2,5-bis(oxidanylidene)imidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[2-[(Z)-[1-[2-(3-fluoroanilino)-2-keto-ethyl]-2,5-diketo-imidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H17FN4O5/c24-15-5-2-6-16(11-15)25-20(29)13-28-21(30)19(26-23(28)33)12-18-8-3-9-27(18)17-7-1-4-14(10-17)22(31)32/h1-12H,13H2,(H,25,29)(H,26,33)(H,31,32)/b19-12- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MVMLMWXTWIVIJN-UNOMPAQXSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 448.11829782 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H17FN4O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 448.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC(=C1)N2C=CC=C2C=C3C(=O)N(C(=O)N3)CC(=O)NC4=CC(=CC=C4)F)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC(=C1)N2C=CC=C2/C=C\3/C(=O)N(C(=O)N3)CC(=O)NC4=CC(=CC=C4)F)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 121 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 448.11829782 33 0 0 0 1 1 0 0 1 -1