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2 1 1 1 1 2 1 2 1 1 1 1 8 2 9 10 42 3 1 11 3 13 9 47 2 1 15 2 4 13 52 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 68 69 70 71 72 73 74 75 76 77 78 10.8356 10.5656 10.5656 12.2976 4.8025 7.9675 4.9836 9.6996 9.6996 8.8335 10.5656 8.8335 11.4316 7.054 11.4316 7.863 6.846 6.3848 6.8848 8.6061 5.895 7.5892 6.4781 5.3903 8.3982 9.5572 5.4836 7.0659 13.1637 9.1413 10.3003 5.0768 6.6591 10.0924 3.989 5.6646 3.5823 3.4013 2.5878 2.4067 2 9.6996 8.223 8.6215 9.089 9.4875 11.1025 9.4441 9.0456 11.6437 12.0422 11.4316 6.7171 5.7034 5.3053 6.0866 7.1743 8.0499 8.004 10.0286 7.8086 9.6861 5.1191 7.6825 12.8537 13.7006 13.4737 5.348 9.0124 10.89 4.4602 7.0236 5.4124 3.9467 3.6534 2.3356 2.0423 1.3834 4.1045 -1.0665 -4.0665 -1.0665 1.4744 0.4335 -0.2482 -1.5665 -2.5665 -1.0665 -3.0665 -0.0665 -2.5665 0.0267 -1.5665 1.428 -0.9514 0.7699 1.6359 2.0971 -1.2604 -1.6206 2.5494 0.6653 3.0753 1.7881 2.654 3.3585 -1.5665 3.7444 2.4572 3.5675 4.272 3.4354 -0.3527 4.3765 -1.2663 0.4563 -1.3708 0.3518 -0.5618 -0.9465 -0.9589 -1.6491 -2.4589 -3.1491 -3.3765 -0.1742 0.5161 -3.1491 -2.4589 -0.9465 -1.5579 -0.6708 -1.452 -1.8501 -2.0813 -2.0354 -1.1598 -4.3765 3.2669 1.1816 2.1524 3.2936 -2.1035 -1.8765 -1.0296 -0.7498 4.3508 2.2656 3.6323 4.7736 4.9429 -1.7679 1.0227 -1.9372 0.8534 -0.6266 8 8 3 6 8 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 8 11 14 15 16 18 20 20 23 23 25 26 27 28 30 31 32 33 35 35 37 38 39 40 14 16 10 3 18 4 19 19 25 26 27 28 30 31 32 33 34 34 36 36 37 38 39 40 41 41 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 809 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07F39000000000000000000000000000001600000003460C100000000000001D400001F00100800000D1CF19E0F32C893CC1600A8032572540082802025022008D8213864D81830FAC0D591A66188679400CCC9479CF8EE8E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(4-fluorophenyl)-1-[2-[(4R,6R)-4-hydroxy-6-methoxy-tetrahydropyran-2-yl]ethyl]-2-isopropyl-N,4-diphenyl-pyrrole-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(4-fluorophenyl)-1-[2-[(4R,6R)-4-hydroxy-6-methoxy-2-oxanyl]ethyl]-N,4-diphenyl-2-propan-2-yl-3-pyrrolecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(4-fluorophenyl)-1-[2-[(4<I>R</I>,6<I>R</I>)-4-hydroxy-6-methoxyoxan-2-yl]ethyl]-<I>N</I>,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(4-fluorophenyl)-1-[2-[(4R,6R)-4-hydroxy-6-methoxyoxan-2-yl]ethyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(4-fluorophenyl)-1-[2-[(4R,6R)-6-methoxy-4-oxidanyl-oxan-2-yl]ethyl]-N,4-diphenyl-2-propan-2-yl-pyrrole-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-(4-fluorophenyl)-1-[2-[(4R,6R)-4-hydroxy-6-methoxy-tetrahydropyran-2-yl]ethyl]-2-isopropyl-N,4-diphenyl-pyrrole-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C34H37FN2O4/c1-22(2)32-31(34(39)36-26-12-8-5-9-13-26)30(23-10-6-4-7-11-23)33(24-14-16-25(35)17-15-24)37(32)19-18-28-20-27(38)21-29(40-3)41-28/h4-17,22,27-29,38H,18-21H2,1-3H3,(H,36,39)/t27-,28?,29-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MVOCEOXUXMRBNY-JWJOAQAPSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 556.27373583 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C34H37FN2O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 556.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)C1=C(C(=C(N1CCC2CC(CC(O2)OC)O)C3=CC=C(C=C3)F)C4=CC=CC=C4)C(=O)NC5=CC=CC=C5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)C1=C(C(=C(N1CCC2C[C@H](C[C@@H](O2)OC)O)C3=CC=C(C=C3)F)C4=CC=CC=C4)C(=O)NC5=CC=CC=C5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 72.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 556.27373583 41 3 2 1 0 0 0 0 1 -1