56588243 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 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 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 14 14 15 15 17 18 18 19 19 20 21 21 22 22 23 23 23 24 24 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 34 35 35 34 36 16 17 11 13 37 16 23 43 13 46 47 9 10 11 12 15 13 16 17 14 18 19 21 20 38 22 24 39 20 40 41 25 42 27 28 26 44 45 25 48 49 29 30 31 50 32 51 34 52 35 53 33 54 33 55 56 36 36 57 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 2 1 2 1 1 1 1 1 2 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 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 2.6181 2 7.8689 11.2775 8.8871 6.5817 7.1076 9.2236 9.7235 8.229 9.6303 10.5895 8.0212 10.5895 8.8575 7.5599 10.6084 11.4835 9.7235 8.8575 11.4835 10.9174 5.9126 12.3896 12.3896 4.9344 11.8956 10.2483 4.2653 4.6254 12.2046 10.5573 11.5355 3.2872 3.6473 2.9782 8.9519 8.3206 11.4763 9.7235 8.3206 11.4763 6.3901 6.4384 5.6803 7.0428 6.606 12.9253 12.9253 12.3104 9.6418 4.4569 5.0403 12.811 10.1425 11.727 3.4557 2.7814 0.8792 2.1267 0.1587 -1.0457 0.9677 -0.9525 0.5369 1.403 0.4324 -0.3766 1.903 -0.5458 2.903 1.903 1.1756 -0.5845 1.3683 3.403 2.903 3.4377 -1.5355 1.7109 1.8822 2.9238 1.503 -1.7435 -2.2787 2.2461 0.5519 -2.6945 -3.2297 -3.4377 2.0382 0.344 1.0871 -1.6623 1.593 0.7484 4.023 3.213 4.0576 0.378 2.0394 2.2857 -1.5691 -0.5881 1.5701 3.2359 -1.2827 -2.1498 2.8358 0.0911 -2.8234 -3.6905 -4.0273 -0.2457 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 5 5 8 8 9 9 10 12 12 14 14 15 18 19 21 22 22 24 26 26 27 28 29 30 31 32 34 35 11 13 10 11 12 15 13 14 18 19 21 20 24 20 25 27 28 25 29 30 31 32 34 35 33 33 36 36 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 776 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 00000371E07B31800000000000000000000000000001600000003060C1800000000000C1D400001F00100000000C0CC19E0C31B0D2C99000A803A7727400828029A700200899A1A844D888207AC0D5B1842188608602C8C9E71C8BC0AE80000200001000000000040000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-5-benzoyl-N-[(3,4-difluorophenyl)methyl]-4-(1-naphthyl)-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-[(3,4-difluorophenyl)methyl]-4-(1-naphthalenyl)-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>-[(3,4-difluorophenyl)methyl]-4-naphthalen-1-yl-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-[(3,4-difluorophenyl)methyl]-4-naphthalen-1-yl-1H-pyrrole-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-azanyl-N-[[3,4-bis(fluoranyl)phenyl]methyl]-4-naphthalen-1-yl-5-(phenylcarbonyl)-1H-pyrrole-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-5-benzoyl-N-(3,4-difluorobenzyl)-4-(1-naphthyl)-1H-pyrrole-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C29H21F2N3O2/c30-22-14-13-17(15-23(22)31)16-33-29(36)25-24(21-12-6-10-18-7-4-5-11-20(18)21)26(34-28(25)32)27(35)19-8-2-1-3-9-19/h1-15,34H,16,32H2,(H,33,36) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UIWBBJKYZAPYQJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 481.16018325 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C29H21F2N3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 481.5 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)NCC3=CC(=C(C=C3)F)F)C4=CC=CC5=CC=CC=C54 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)F)C4=CC=CC5=CC=CC=C54 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 2021.05.07 481.16018325 36 0 0 0 0 0 0 0 1 -1