11330946 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 17 9 9 8 8 8 8 8 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 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 1 1 1 1 2 3 4 4 5 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 16 17 17 17 18 18 18 19 19 20 20 22 22 22 23 24 24 24 25 25 26 26 27 27 28 28 29 29 30 30 30 31 31 32 32 33 33 34 34 35 35 39 39 40 40 41 42 42 43 41 36 37 22 68 21 25 69 38 74 38 11 12 13 21 35 61 17 18 44 14 16 15 21 15 19 20 23 45 46 47 48 49 50 51 26 27 28 29 23 24 52 53 25 54 55 30 56 31 57 32 58 33 59 34 60 38 62 63 36 64 36 65 37 66 37 67 39 40 41 70 42 71 43 43 72 73 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 22 4 24 23 52 2 1 25 6 30 24 56 2 1 16 12 45 23 53 22 2 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 2 12.5049 7.8916 10.155 5.9236 10.336 9.1158 10.5171 7.3916 5.3884 6.8038 8.3916 7.0826 8.7006 7.8916 8.9794 7.2106 5.8093 9.6517 7.8916 6.1316 9.1605 8.5727 8.7537 9.3415 10.3948 9.8596 8.7576 7.0256 8.9348 11.3459 10.8107 8.7576 7.0256 4.4374 11.5538 7.8916 9.5226 3.6942 4.2294 2.7431 3.2784 2.5352 7.4204 9.596 7.777 7.4628 6.6442 5.7445 5.1927 5.8741 9.5249 7.9561 8.323 8.2397 9.7059 10.2659 9.3989 9.2946 6.4887 5.5173 8.5041 8.4208 11.8066 10.9396 9.2946 6.4887 10.5194 10.7005 3.8231 4.6902 3.1495 1.9456 9.4802 -0.7972 -3.1136 -6.4653 1.5006 -3.1647 3.2231 5.9638 4.9457 -0.9265 -1.5174 -0.1175 -0.9265 -1.8776 -1.8776 -2.4653 -0.1175 0.7961 -0.222 -2.1866 -3.4653 -2.1866 1.6051 0.7961 2.5186 3.3276 -1.5174 -3.1647 -3.9653 -3.9653 4.2412 -1.8265 -3.4737 -4.9653 -4.9653 -1.8265 -2.8046 -5.4653 5.0502 -1.1573 -2.8046 -1.4664 -3.1136 -2.4445 -0.0527 -0.1823 0.5439 1.3625 1.0482 0.3946 -0.2868 -0.8386 2.1067 0.8609 2.9646 2.1719 3.8292 -0.911 -3.5796 -3.6553 -3.6553 -0.911 4.6872 3.8945 -1.4116 -4.0802 -5.2753 -5.2753 2.0021 3.7247 -0.5509 -3.2195 -3.7201 -2.6361 6.4653 8 8 8 8 8 8 8 8 8 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 12 13 14 19 19 20 20 22 25 26 27 28 29 31 32 33 34 35 35 39 40 41 42 12 13 14 15 15 26 27 28 29 4 6 31 32 33 34 36 36 37 37 39 40 41 42 43 43 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 940 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 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07F39800400000000000000000000000001600000003060C000000000000001D400001F02100800000C3EE19E2E32C893CC1200A80325F25C0082802027072008D821B866D8087476C197B194710865B400C8D90798EDC4DE80000000020000000000000004000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E,3R,5S)-7-[5-[(3-chlorophenyl)carbamoyl]-3,4-bis(4-fluorophenyl)-1-isopropyl-pyrrol-2-yl]-3,5-dihydroxy-hept-6-enoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E,3R,5S)-7-[5-[(3-chloroanilino)-oxomethyl]-3,4-bis(4-fluorophenyl)-1-propan-2-yl-2-pyrrolyl]-3,5-dihydroxy-6-heptenoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (<I>E</I>,3<I>R</I>,5<I>S</I>)-7-[5-[(3-chlorophenyl)carbamoyl]-3,4-bis(4-fluorophenyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E,3R,5S)-7-[5-[(3-chlorophenyl)carbamoyl]-3,4-bis(4-fluorophenyl)-1-propan-2-ylpyrrol-2-yl]-3,5-dihydroxyhept-6-enoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E,3R,5S)-7-[5-[(3-chlorophenyl)carbamoyl]-3,4-bis(4-fluorophenyl)-1-propan-2-yl-pyrrol-2-yl]-3,5-bis(oxidanyl)hept-6-enoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E,3R,5S)-7-[5-[(3-chlorophenyl)carbamoyl]-3,4-bis(4-fluorophenyl)-1-isopropyl-pyrrol-2-yl]-3,5-dihydroxy-hept-6-enoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C33H31ClF2N2O5/c1-19(2)38-28(15-14-26(39)17-27(40)18-29(41)42)30(20-6-10-23(35)11-7-20)31(21-8-12-24(36)13-9-21)32(38)33(43)37-25-5-3-4-22(34)16-25/h3-16,19,26-27,39-40H,17-18H2,1-2H3,(H,37,43)(H,41,42)/b15-14+/t26-,27-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JNJZDKOQTIGNNB-FDFRSNTISA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 608.1889561 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C33H31ClF2N2O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 609.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)N1C(=C(C(=C1C(=O)NC2=CC(=CC=C2)Cl)C3=CC=C(C=C3)F)C4=CC=C(C=C4)F)C=CC(CC(CC(=O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)N1C(=C(C(=C1C(=O)NC2=CC(=CC=C2)Cl)C3=CC=C(C=C3)F)C4=CC=C(C=C4)F)/C=C/[C@H](C[C@H](CC(=O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 112 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 608.1889561 43 2 2 0 1 1 0 0 1 -1