51056470 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 9 9 9 9 9 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 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 6 7 8 8 8 9 9 10 10 11 11 12 12 13 14 14 15 16 17 18 19 19 20 20 21 21 21 22 23 24 24 25 25 26 27 29 29 30 30 31 22 23 26 27 28 17 18 10 11 16 15 16 12 14 13 17 13 18 32 15 33 20 34 19 21 22 23 24 25 35 36 37 27 26 29 38 30 39 28 28 31 40 31 41 42 1 1 1 1 1 2 2 1 1 1 1 2 2 1 2 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 2 1 1 2 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 8.2083 8.9227 10.8797 10.1653 11.501 6.9192 6.9192 6.3301 4.5981 6.3301 7.2764 7.2764 7.86 5.4641 4.5981 5.4641 7.587 7.587 8.5655 3.732 8.5655 8.8762 9.2334 3.732 2.866 10.2119 9.8547 10.5225 2.866 2 2 8.48 5.4641 5.4641 8.6934 9.1722 8.4377 4.269 2.866 2.866 1.4631 1.4631 -2.8719 0.5177 0.1053 -3.2844 -1.7958 -1.7152 3.2839 0.2844 0.2844 1.2844 -0.0204 1.5891 0.7844 1.7844 1.2844 -0.2156 -0.9709 2.5396 -1.1771 1.7844 2.7458 -2.1276 -0.4328 2.7844 1.2844 -0.639 -2.3338 -1.5895 3.2844 1.7844 2.7844 0.7844 2.4044 -0.8356 2.1392 2.8737 3.3525 3.0944 0.6644 3.9044 1.4744 3.0944 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 11 12 14 19 19 20 20 22 23 24 25 26 27 29 30 10 11 16 15 16 12 14 13 13 15 22 23 24 25 27 26 29 30 28 28 31 31 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 675 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 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 00000371C07B31C00000000000000000000000000001600000003C608000000000005801F400001F00000000000C0C819E0C37D0B70C1800A803A47364008280293702A009D821B864D88828FAC0DDF1842588688002C8C9E71C8BC0BE00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[7-(2,3,4,5,6-pentafluorobenzoyl)-3-phenyl-pyrrolo[1,2-c]pyrimidin-5-yl]ethanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[7-[oxo-(2,3,4,5,6-pentafluorophenyl)methyl]-3-phenyl-5-pyrrolo[1,2-c]pyrimidinyl]ethanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[7-(2,3,4,5,6-pentafluorobenzoyl)-3-phenylpyrrolo[1,2-c]pyrimidin-5-yl]ethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[7-(2,3,4,5,6-pentafluorobenzoyl)-3-phenylpyrrolo[1,2-c]pyrimidin-5-yl]ethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[7-[2,3,4,5,6-pentakis(fluoranyl)phenyl]carbonyl-3-phenyl-pyrrolo[1,2-c]pyrimidin-5-yl]ethanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[7-(2,3,4,5,6-pentafluorobenzoyl)-3-phenyl-pyrrolo[1,2-c]pyrimidin-5-yl]ethanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H11F5N2O2/c1-10(30)12-7-15(22(31)16-17(23)19(25)21(27)20(26)18(16)24)29-9-28-13(8-14(12)29)11-5-3-2-4-6-11/h2-9H,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SHMYIAXLGCFWSN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 430.07406841 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H11F5N2O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 430.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)C1=C2C=C(N=CN2C(=C1)C(=O)C3=C(C(=C(C(=C3F)F)F)F)F)C4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)C1=C2C=C(N=CN2C(=C1)C(=O)C3=C(C(=C(C(=C3F)F)F)F)F)C4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 51.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 430.07406841 31 0 0 0 0 0 0 0 1 -1