53299926 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 9 9 9 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 6 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 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 15 15 17 18 18 19 19 20 20 22 22 22 23 23 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 33 33 34 34 21 21 21 35 16 17 12 14 36 16 22 39 14 43 44 11 12 13 14 16 17 15 18 19 21 20 23 37 24 38 26 27 25 40 41 24 42 45 28 29 30 46 31 47 33 48 34 49 32 50 32 51 52 35 53 35 54 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 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 2 3 3 12.5895 6.7207 3.312 5.7024 8.0078 7.482 5.366 6.3606 4.9593 4.866 6.5685 4 7.0297 3.9811 5.732 4 3.6721 3 8.677 5.732 4.866 9.6551 2.694 4.3412 10.3242 9.9641 2.385 4.0322 3.0541 11.3024 10.9423 11.6114 5.6376 6.269 3.4631 8.1994 8.1512 8.9092 6.269 7.5468 7.9836 4.866 2.2791 4.9477 10.1326 9.5493 1.7785 4.4471 2.8625 11.7172 11.1339 -1.9203 -2.9203 -0.9203 -0.8965 -2.144 -0.176 1.0284 -0.985 0.9351 -0.5543 -0.4498 0.3592 -1.4203 0.5284 -1.9203 -1.1929 0.5672 -1.9203 -2.9203 1.5182 -1.9203 -1.7282 -2.9203 -3.4203 -1.5202 1.7261 2.2614 -2.2634 -0.5692 2.6772 3.2124 3.4203 -2.0555 -0.3613 -1.1044 1.645 -1.6103 -3.2303 -0.3954 -2.0567 -2.303 -3.2303 1.5517 0.5707 -4.0403 1.2654 2.1324 -2.853 -0.1084 2.8061 3.6732 4.01 -2.5162 0.2284 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 10 10 11 13 13 15 18 19 20 20 23 25 25 26 27 28 29 30 31 33 34 12 14 11 12 14 15 18 19 23 24 26 27 24 28 29 30 31 33 34 32 32 35 35 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 735 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 00000371E07B31C00000000000000000000000000001600000003060C000000000000001D400001F00100000000C0CC19E1C31B092C99000A803A7727400828029A700200899A1A844D888207AC0D5B1842188608602C8C9E71C8BC0AE80000000001000000000000000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-5-benzoyl-N-[(4-fluorophenyl)methyl]-4-[2-(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-[(4-fluorophenyl)methyl]-4-[2-(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>-[(4-fluorophenyl)methyl]-4-[2-(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-[(4-fluorophenyl)methyl]-4-[2-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-azanyl-N-[(4-fluorophenyl)methyl]-5-(phenylcarbonyl)-4-[2-(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-(4-fluorobenzyl)-4-[2-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H19F4N3O2/c27-17-12-10-15(11-13-17)14-32-25(35)21-20(18-8-4-5-9-19(18)26(28,29)30)22(33-24(21)31)23(34)16-6-2-1-3-7-16/h1-13,33H,14,31H2,(H,32,35) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HWLNAWOTBZTWDC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 481.14133951 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H19F4N3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 481.4 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)NCC3=CC=C(C=C3)F)C4=CC=CC=C4C(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)NCC3=CC=C(C=C3)F)C4=CC=CC=C4C(F)(F)F 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 2021.05.07 481.14133951 35 0 0 0 0 0 0 0 1 -1