53358322 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 16 16 9 8 8 7 7 7 7 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 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 1 1 1 1 2 2 3 6 6 6 7 7 8 8 9 9 9 10 11 11 12 12 13 13 13 14 14 15 15 15 16 16 17 17 17 18 18 18 19 19 20 20 20 21 21 21 22 22 23 23 24 24 24 25 25 25 26 26 27 27 28 28 30 31 32 33 34 34 35 36 36 37 38 38 39 4 5 7 8 32 37 29 14 16 17 13 18 24 53 10 30 65 31 33 38 35 39 14 15 40 41 42 16 43 44 45 46 19 20 47 21 48 49 22 23 50 51 52 54 55 56 26 57 27 58 25 59 60 28 61 62 29 63 29 64 30 31 32 33 34 35 36 66 67 37 68 69 39 70 71 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 2 1 1 13 7 14 15 40 1 1 17 6 19 20 47 3 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 6.897 9.6093 2.866 7.706 6.088 3.732 6.3092 7.4848 11.6443 11.5398 10.7427 8.7536 5.3147 4.6456 4.8147 3.8366 2.866 6.716 2.866 2 7.7105 3.732 2 8.4793 9.0671 3.732 2 10.0616 2.866 10.7308 10.5616 10.5229 10.1549 11.192 9.1604 10.692 9.7139 10.336 9.3414 5.5369 4.3356 5.1472 5.3811 4.6231 3.7718 3.2166 2.866 6.1144 6.7592 2.31 1.4631 1.69 7.2326 7.6457 8.3271 7.7753 4.269 1.4631 8.3084 9.0366 9.238 8.5099 4.269 1.4631 12.1813 11.8086 8.796 10.9442 9.2531 10.7004 9.0893 0.4007 3.9377 -5.1402 -0.1871 0.9885 -0.6402 -0.4083 1.2098 2.1461 1.1516 -0.7789 -0.9879 -0.3038 -1.0469 0.5623 0.3544 -1.1402 -1.3218 -2.1402 -0.6402 -1.4264 -2.6402 -2.6402 1.1052 1.9142 -3.6402 -3.6402 1.8097 -4.1402 2.5528 0.9437 3.531 0.0301 4.2741 -0.0744 5.1402 4.9323 -1.6924 -1.797 -0.8826 -1.5838 -1.4113 0.8144 1.1519 0.971 0.3544 -0.5202 -1.4718 -1.9403 -0.1032 -0.3302 -1.1771 1.7761 -2.043 -1.4912 -0.8098 -2.3302 -2.3302 0.5092 0.8334 2.5102 2.186 -3.9502 -3.9502 2.4561 4.2093 0.4272 5.7066 5.3471 -2.194 -2.3634 8 8 8 8 8 8 8 8 8 5 3 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 9 9 10 11 11 12 12 13 17 19 19 22 23 26 27 28 28 32 33 34 36 38 32 37 10 30 31 33 38 35 39 7 20 22 23 26 27 29 29 30 31 34 35 36 37 39 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 873 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 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 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BB100600000000000000000000000000162C480003C400000000000000001FC00001D04184000000C28C55E0CBE81936B1008A603346744309384A4311A3058F9B83874980860E2E0D1D194A408609800E8C8071080C00E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[2-[[ethyl-[(3R)-1-[1-(4-fluorophenyl)ethyl]pyrrolidin-3-yl]sulfamoyl]amino]ethyl]-5-(2-thienyl)-1H-pyrazol-3-yl]pyrazine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[2-[[ethyl-[(3R)-1-[1-(4-fluorophenyl)ethyl]-3-pyrrolidinyl]sulfamoyl]amino]ethyl]-5-thiophen-2-yl-1H-pyrazol-3-yl]pyrazine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[2-[[ethyl-[(3<I>R</I>)-1-[1-(4-fluorophenyl)ethyl]pyrrolidin-3-yl]sulfamoyl]amino]ethyl]-5-thiophen-2-yl-1<I>H</I>-pyrazol-3-yl]pyrazine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[2-[[ethyl-[(3R)-1-[1-(4-fluorophenyl)ethyl]pyrrolidin-3-yl]sulfamoyl]amino]ethyl]-5-thiophen-2-yl-1H-pyrazol-3-yl]pyrazine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[2-[[ethyl-[(3R)-1-[1-(4-fluorophenyl)ethyl]pyrrolidin-3-yl]sulfamoyl]amino]ethyl]-5-thiophen-2-yl-1H-pyrazol-3-yl]pyrazine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[2-[[ethyl-[(3R)-1-[1-(4-fluorophenyl)ethyl]pyrrolidin-3-yl]sulfamoyl]amino]ethyl]-5-(2-thienyl)-1H-pyrazol-3-yl]pyrazine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H32FN7O2S2/c1-3-35(22-11-15-34(18-22)19(2)20-6-8-21(28)9-7-20)39(36,37)31-12-10-23-26(24-17-29-13-14-30-24)32-33-27(23)25-5-4-16-38-25/h4-9,13-14,16-17,19,22,31H,3,10-12,15,18H2,1-2H3,(H,32,33)/t19?,22-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XDQSDBOCBATCPK-AVKWCDSFSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 569.20429380 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H32FN7O2S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 569.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(C1CCN(C1)C(C)C2=CC=C(C=C2)F)S(=O)(=O)NCCC3=C(NN=C3C4=NC=CN=C4)C5=CC=CS5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN([C@@H]1CCN(C1)C(C)C2=CC=C(C=C2)F)S(=O)(=O)NCCC3=C(NN=C3C4=NC=CN=C4)C5=CC=CS5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 144 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 569.20429380 39 2 1 1 0 0 0 0 1 -1