56588212 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 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 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 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 12 12 13 13 14 14 15 15 17 18 19 19 20 20 21 21 21 22 22 23 23 24 24 25 26 26 27 27 28 28 29 29 30 30 31 31 32 33 33 34 34 35 16 17 9 11 36 16 21 40 11 45 46 8 9 10 11 16 17 12 14 13 37 15 20 18 38 18 22 19 39 26 27 23 41 24 42 43 25 44 25 47 28 29 48 30 49 31 50 33 51 34 52 32 53 32 54 55 35 56 35 57 1 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 2 1 1 1 1 1 1 1 1 2 1 2 1 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 55 56 57 2 7.7063 9.6743 7.002 6.0121 5.5075 8.0846 7.1711 7.9801 8.9507 6.502 9.8167 10.6827 8.9507 10.6827 6.9632 8.7233 9.8167 8.5154 11.5767 5.8042 11.5767 12.4827 4.8532 12.4827 7.5643 9.2585 4.6453 4.11 7.3564 9.0506 8.0995 3.6942 3.159 2.9511 6.7498 9.8167 8.4137 9.8167 5.5514 11.5695 6.4238 5.8905 11.5695 5.143 5.2553 13.0185 13.0185 7.1036 9.8482 5.106 4.2389 6.7667 9.5113 7.9706 3.5653 2.6982 4.073 2.219 -1.1897 -1.0375 1.8588 -0.0669 0.1649 0.5717 -0.8296 0.6649 -0.1715 0.1649 0.6649 1.6649 1.6649 1.5498 -1.4987 2.1649 -2.4769 0.1303 2.837 2.1996 0.6441 3.146 1.6858 -2.7859 -3.146 4.1242 2.4769 -3.764 -4.1242 -4.4332 4.4332 2.7859 3.764 -1.6039 -0.4551 1.9749 2.7849 1.444 -0.4897 2.8586 3.451 2.8196 -0.5685 0.4995 0.332 1.9978 -2.371 -2.9544 4.539 1.8704 -3.9556 -4.539 -5.0396 5.0396 2.371 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 4 4 7 7 8 10 10 12 13 13 14 15 15 19 19 20 22 23 24 24 26 27 28 29 30 31 33 34 9 11 8 9 11 12 14 13 15 20 18 18 22 26 27 23 25 25 28 29 30 31 33 34 32 32 35 35 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 733 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B31000000000000000000000000000001600000003060C1800000000000C1D400001F00100000000C0CC19E0C31B0D2C99000A803A7727400828029A700200899A1A844D888207AC0D5B1842188608602C8C9E71C8BC0AEC0000200001000008000040000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-amino-5-benzoyl-N-[(4-fluorophenyl)methyl]-4-(2-naphthyl)-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-N-[(4-fluorophenyl)methyl]-4-(2-naphthalenyl)-1H-pyrrole-3-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-amino-5-benzoyl-<I>N</I>-[(4-fluorophenyl)methyl]-4-naphthalen-2-yl-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-N-[(4-fluorophenyl)methyl]-4-naphthalen-2-yl-1H-pyrrole-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-azanyl-N-[(4-fluorophenyl)methyl]-4-naphthalen-2-yl-5-(phenylcarbonyl)-1H-pyrrole-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-amino-5-benzoyl-N-(4-fluorobenzyl)-4-(2-naphthyl)-1H-pyrrole-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C29H22FN3O2/c30-23-14-10-18(11-15-23)17-32-29(35)25-24(22-13-12-19-6-4-5-9-21(19)16-22)26(33-28(25)31)27(34)20-7-2-1-3-8-20/h1-16,33H,17,31H2,(H,32,35) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MFOZMXJECPGJRH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 463.16960512 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C29H22FN3O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 463.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)C(=O)C2=C(C(=C(N2)N)C(=O)NCC3=CC=C(C=C3)F)C4=CC5=CC=CC=C5C=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)C(=O)C2=C(C(=C(N2)N)C(=O)NCC3=CC=C(C=C3)F)C4=CC5=CC=CC=C5C=C4 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 2021.10.14 463.16960512 35 0 0 0 0 0 0 0 1 -1