56588246 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 54 55 56 57 58 59 60 61 9 9 9 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 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 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 12 12 13 13 14 14 15 15 16 18 18 19 21 22 22 23 24 24 25 25 26 26 27 27 28 28 29 29 30 31 31 32 34 34 35 35 36 36 37 37 38 33 33 33 20 23 16 17 43 14 20 44 19 21 46 17 52 53 13 16 18 12 14 39 40 15 21 17 20 41 42 19 22 23 24 26 25 45 28 47 29 27 48 30 50 31 49 32 33 30 51 34 35 54 32 55 56 36 57 37 58 38 59 38 60 61 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 2 2 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 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 52 53 54 55 56 57 58 59 60 61 10.9167 9.8161 8.928 7.9244 10.2435 7.5701 6.2781 4.6783 5.9809 8.5189 4.9889 4.6783 7.5673 5.9674 3.732 8.5206 6.9809 9.3269 3.732 7.2566 5.2619 2.866 9.3306 9.2206 2.866 10.2411 10.0286 2 9.2278 2 11.0491 10.9429 9.9224 10.0378 8.315 9.935 8.2122 9.0222 4.9684 4.3751 5.988 6.5812 7.3795 5.864 5.8819 4.8709 2.866 8.6538 10.307 2.866 1.4631 5.6718 5.67 1.4631 11.6159 11.4438 10.6038 7.8128 10.4373 7.6462 8.9585 -2.6735 -3.5616 -2.461 -1.4024 1.7779 1.9105 -0.8643 -4.581 1.1042 0.5998 -2.021 -2.9715 0.2925 -1.8148 -3.2763 1.5998 1.1025 0.0107 -4.2763 -0.6581 -3.7763 -2.7763 2.1862 -0.9837 -4.7763 0.4158 -1.5729 -3.2763 3.1809 -4.2763 -0.1734 -1.1677 -2.5672 3.7673 3.5892 4.762 4.5839 5.1703 -1.4014 -1.9337 -2.4344 -1.9021 2.5005 -0.4028 -3.7763 -5.1703 -2.1563 -1.2349 1.0323 -5.3963 -2.9663 1.6417 0.5678 -4.5863 0.0778 -1.533 3.5142 3.2257 5.1256 4.8371 5.787 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 8 8 6 6 8 8 10 10 12 12 13 15 15 18 18 19 22 24 25 26 27 28 29 29 31 34 35 36 37 16 17 19 21 13 16 15 21 17 19 22 24 26 25 28 27 30 31 32 30 34 35 32 36 37 38 38 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 833 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 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB180000000000000000000000000000162C000003060C000000000005801FC00001F00100000000C0CC19E143DF0F2C99000A803B7777400828029B7022008D9A1B864D88820FAC0D5B1842188609602C8C9E71C8BC0AE80000200000200000000040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-5-benzoyl-N-[2-(1H-indol-3-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-5-benzoyl-N-[2-(1H-indol-3-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-5-benzoyl-<I>N</I>-[2-(1<I>H</I>-indol-3-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]-1<I>H</I>-pyrrole-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-5-benzoyl-N-[2-(1H-indol-3-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-azanyl-N-[2-(1H-indol-3-yl)ethyl]-5-(phenylcarbonyl)-4-[3-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-5-benzoyl-N-[2-(1H-indol-3-yl)ethyl]-4-[3-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C29H23F3N4O2/c30-29(31,32)20-10-6-9-18(15-20)23-24(27(33)36-25(23)26(37)17-7-2-1-3-8-17)28(38)34-14-13-19-16-35-22-12-5-4-11-21(19)22/h1-12,15-16,35-36H,13-14,33H2,(H,34,38) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CXHJLXMDNOSDLX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 516.17731048 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C29H23F3N4O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 516.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)C(=O)C2=C(C(=C(N2)N)C(=O)NCCC3=CNC4=CC=CC=C43)C5=CC(=CC=C5)C(F)(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)C(=O)C2=C(C(=C(N2)N)C(=O)NCCC3=CNC4=CC=CC=C43)C5=CC(=CC=C5)C(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 104 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 516.17731048 38 0 0 0 0 0 0 0 1 -1