56588252 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 62 63 64 65 66 67 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 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 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 11 11 12 12 13 13 15 15 16 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 25 25 26 26 27 27 27 28 28 29 29 30 31 32 32 33 33 34 34 35 36 36 37 37 38 38 39 39 40 14 16 8 10 41 14 18 47 10 50 51 7 8 9 10 14 16 11 13 12 42 15 19 17 43 17 22 20 44 21 45 46 23 48 28 29 25 26 24 49 24 52 53 30 54 31 55 30 31 32 33 58 34 59 56 57 36 37 35 60 35 61 62 38 63 39 64 40 65 40 66 67 2 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 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 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 9.6084 11.5764 8.9041 7.9142 7.4096 9.9868 9.0732 9.8822 10.8528 8.4041 11.7188 12.5848 10.8528 8.8653 12.5848 10.6254 11.7188 7.7063 13.4788 10.4175 6.7553 13.4788 14.3848 14.3848 6.0121 6.5474 4.8532 11.1606 9.4664 5.0611 5.5963 3.9021 10.9527 9.2585 10.0016 3.159 3.6942 2.2079 2.7431 2 8.6519 11.7188 10.3159 11.7188 8.326 7.7926 7.4535 13.4716 13.4716 7.0451 7.1574 14.9206 14.9206 6.141 7.0081 4.6003 5.4674 11.7503 9.0057 11.4135 8.6689 9.8727 3.2879 4.155 1.7472 2.6142 1.4103 1.7554 -1.6532 -1.501 1.3953 -0.5305 -0.2986 0.1081 -1.2931 0.2014 -0.635 -0.2986 0.2014 1.2014 1.0863 1.2014 -1.9622 1.7014 2.3735 -0.3333 -2.9404 2.6825 1.7361 0.1806 1.2222 2.0133 3.6606 3.3005 -3.6095 -3.2494 2.3224 3.9696 3.6095 -4.5877 -4.2276 -4.8967 2.9404 4.5877 3.2494 4.8967 4.2276 -2.0674 -0.9186 1.5114 2.3214 2.3951 2.9874 0.9804 -0.9532 2.356 -1.0321 0.0359 -0.1315 1.5343 1.4069 4.0755 1.9075 4.5761 -3.4179 -2.8346 -5.0025 -4.4192 -5.5031 2.3339 5.0025 2.8346 5.5031 4.4192 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 8 8 8 8 8 8 8 3 3 6 6 7 9 9 11 12 12 13 15 15 19 20 20 21 21 22 23 25 26 27 27 28 29 32 32 33 34 36 37 38 39 8 10 7 8 10 11 13 12 15 19 17 17 22 23 28 29 25 26 24 24 30 31 30 31 33 34 36 37 35 35 38 39 40 40 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 842 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07F30000000000000000000000000000001600000003060C1830000000000C1D400001E00100000000C0CC19E0431B0D2C99000A803A7727400828029A700200899A1A844D888207AC0D5B1842188608602C8C9E71C8BC0AEC0000200001000008000040000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-amino-5-benzoyl-4-(2-naphthyl)-N-[(4-phenylphenyl)methyl]-1H-pyrrole-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-amino-5-benzoyl-4-(2-naphthalenyl)-N-[(4-phenylphenyl)methyl]-1H-pyrrole-3-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-amino-5-benzoyl-4-naphthalen-2-yl-<I>N</I>-[(4-phenylphenyl)methyl]-1<I>H</I>-pyrrole-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-amino-5-benzoyl-4-naphthalen-2-yl-N-[(4-phenylphenyl)methyl]-1H-pyrrole-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-azanyl-4-naphthalen-2-yl-5-(phenylcarbonyl)-N-[(4-phenylphenyl)methyl]-1H-pyrrole-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-amino-5-benzoyl-4-(2-naphthyl)-N-(4-phenylbenzyl)-1H-pyrrole-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C35H27N3O2/c36-34-31(35(40)37-22-23-15-17-26(18-16-23)24-9-3-1-4-10-24)30(29-20-19-25-11-7-8-14-28(25)21-29)32(38-34)33(39)27-12-5-2-6-13-27/h1-21,38H,22,36H2,(H,37,40) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PXYDVQQBLBLPMI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 7.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 521.21032711 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C35H27N3O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 521.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)C2=CC=C(C=C2)CNC(=O)C3=C(NC(=C3C4=CC5=CC=CC=C5C=C4)C(=O)C6=CC=CC=C6)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)C2=CC=C(C=C2)CNC(=O)C3=C(NC(=C3C4=CC5=CC=CC=C5C=C4)C(=O)C6=CC=CC=C6)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 88 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 521.21032711 40 0 0 0 0 0 0 0 1 -1