53301735 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 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 11 11 13 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 22 22 23 23 24 24 25 25 26 26 27 27 28 29 29 30 30 31 21 12 13 9 10 32 12 16 33 10 38 39 8 9 11 10 12 13 14 15 17 19 34 20 35 18 36 37 22 23 24 25 21 40 21 41 26 42 27 43 29 44 30 45 28 46 28 47 48 31 49 31 50 51 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 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 6.1974 8.1654 4.2294 5.6974 8.7006 7.2852 6.1974 7.0064 5.3884 6.6974 6.1974 7.9575 4.4374 5.3314 7.0634 9.6517 3.6942 10.3948 5.3314 7.0634 6.1974 3.9021 2.7431 10.1869 11.3459 3.159 2 2.2079 10.9301 12.089 11.8811 5.333 8.5717 4.7945 7.6004 9.3606 10.1403 7.033 7.9018 4.7945 7.6004 4.4918 2.6142 9.5973 11.4748 3.2879 1.4103 1.7472 10.8012 12.6787 12.3419 -3.4776 -0.177 -0.177 2.0612 1.4702 2.8702 0.5224 1.1101 1.1101 2.0612 -0.4776 0.8011 0.8011 -0.9776 -0.9776 1.1612 1.4702 1.8304 -1.9776 -1.9776 -2.4776 2.4484 1.1612 2.8085 1.5214 3.1175 1.8304 2.8085 3.4776 2.1905 3.1686 2.5628 2.0767 -0.6676 -0.6676 0.6138 0.7795 3.4366 2.8054 -2.2877 -2.2877 2.64 0.5548 3.0001 0.9149 3.724 1.6388 3.2234 4.0841 1.9989 3.5835 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 7 7 8 11 11 14 15 17 17 18 18 19 20 22 23 24 25 26 27 29 30 9 10 8 9 10 14 15 19 20 22 23 24 25 21 21 26 27 29 30 28 28 31 31 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 610 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 00000371E07B31000000000000000000000000000001600000003060C000000000000001D400001F00100000000C0CC19E0C31B092C99000A803A7727400828029A700200899A1A844D888207AC0D5B1842188608602C8C9E71C8BC0AE80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-5-benzoyl-N-benzyl-4-(4-fluorophenyl)-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-4-(4-fluorophenyl)-N-(phenylmethyl)-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>-benzyl-4-(4-fluorophenyl)-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-benzyl-4-(4-fluorophenyl)-1H-pyrrole-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-azanyl-4-(4-fluorophenyl)-5-(phenylcarbonyl)-N-(phenylmethyl)-1H-pyrrole-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-5-benzoyl-N-benzyl-4-(4-fluorophenyl)-1H-pyrrole-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H20FN3O2/c26-19-13-11-17(12-14-19)20-21(25(31)28-15-16-7-3-1-4-8-16)24(27)29-22(20)23(30)18-9-5-2-6-10-18/h1-14,29H,15,27H2,(H,28,31) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BXLPDVXRJUXXSA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 413.15395505 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H20FN3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 413.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)CNC(=O)C2=C(NC(=C2C3=CC=C(C=C3)F)C(=O)C4=CC=CC=C4)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)CNC(=O)C2=C(NC(=C2C3=CC=C(C=C3)F)C(=O)C4=CC=CC=C4)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 88 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 413.15395505 31 0 0 0 0 0 0 0 1 -1