C123H157Br2F6N27O30S2 — CID 161053201
benzyl 4-[5-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxypyrazin-2-yl]-3-oxopiperazine-1-carboxylate;benzyl 3-oxopiperazine-1-carboxylate;6-bromopyridin-3-ol;tert-butyl 3-(5-bromopyrazin-2-yl)oxyazetidine-1-carboxylate;tert-butyl 3-methylazetidine-1-carboxylate;tert-butyl 3-[5-(4-methylsulfonyl-2-oxopiperazin-1-yl)pyrazin-2-yl]oxyazetidine-1-carboxylate;tert-butyl 3-[5-(2-oxopiperazin-1-yl)pyrazin-2-yl]oxyazetidine-1-carboxylate;1-methoxy-4-(trifluoromethyl)benzene;4-methylsulfonyl-1-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxypyrazin-2-yl]piperazin-2-one (PubChem CID 161053201) has the molecular formula C123H157Br2F6N27O30S2 and a molecular weight of 2831.70 g/mol. Its IUPAC name is benzyl 4-[5-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxypyrazin-2-yl]-3-oxopiperazine-1-carboxylate;benzyl 3-oxopiperazine-1-carboxylate;6-bromopyridin-3-ol;tert-butyl 3-(5-bromopyrazin-2-yl)oxyazetidine-1-carboxylate;tert-butyl 3-methylazetidine-1-carboxylate;tert-butyl 3-[5-(4-methylsulfonyl-2-oxopiperazin-1-yl)pyrazin-2-yl]oxyazetidine-1-carboxylate;tert-butyl 3-[5-(2-oxopiperazin-1-yl)pyrazin-2-yl]oxyazetidine-1-carboxylate;1-methoxy-4-(trifluoromethyl)benzene;4-methylsulfonyl-1-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxypyrazin-2-yl]piperazin-2-one.
| Compound Name | benzyl 4-[5-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxypyrazin-2-yl]-3-oxopiperazine-1-carboxylate;benzyl 3-oxopiperazine-1-carboxylate;6-bromopyridin-3-ol;tert-butyl 3-(5-bromopyrazin-2-yl)oxyazetidine-1-carboxylate;tert-butyl 3-methylazetidine-1-carboxylate;tert-butyl 3-[5-(4-methylsulfonyl-2-oxopiperazin-1-yl)pyrazin-2-yl]oxyazetidine-1-carboxylate;tert-butyl 3-[5-(2-oxopiperazin-1-yl)pyrazin-2-yl]oxyazetidine-1-carboxylate;1-methoxy-4-(trifluoromethyl)benzene;4-methylsulfonyl-1-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxypyrazin-2-yl]piperazin-2-one |
|---|---|
| PubChem CID | 161053201 |
| Molecular Formula | C123H157Br2F6N27O30S2 |
| Molecular Weight | 2831.70 g/mol |
| Exact Mass | 2827.93 |
| IUPAC Name | benzyl 4-[5-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxypyrazin-2-yl]-3-oxopiperazine-1-carboxylate;benzyl 3-oxopiperazine-1-carboxylate;6-bromopyridin-3-ol;tert-butyl 3-(5-bromopyrazin-2-yl)oxyazetidine-1-carboxylate;tert-butyl 3-methylazetidine-1-carboxylate;tert-butyl 3-[5-(4-methylsulfonyl-2-oxopiperazin-1-yl)pyrazin-2-yl]oxyazetidine-1-carboxylate;tert-butyl 3-[5-(2-oxopiperazin-1-yl)pyrazin-2-yl]oxyazetidine-1-carboxylate;1-methoxy-4-(trifluoromethyl)benzene;4-methylsulfonyl-1-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]azetidin-3-yl]oxypyrazin-2-yl]piperazin-2-one |
| SMILES | CC(C)(C)OC(=O)N1CC(Oc2cnc(Br)cn2)C1.CC(C)(C)OC(=O)N1CC(Oc2cnc(N3CCN(C(=O)OCc4ccccc4)CC3=O)cn2)C1.CC(C)(C)OC(=O)N1CC(Oc2cnc(N3CCN(S(C)(=O)=O)CC3=O)cn2)C1.CC(C)(C)OC(=O)N1CC(Oc2cnc(N3CCNCC3=O)cn2)C1.CC1CN(C(=O)OC(C)(C)C)C1.COc1ccc(C(F)(F)F)cc1.CS(=O)(=O)N1CCN(c2cnc(OC3CN(Cc4ccc(C(F)(F)F)cc4)C3)cn2)C(=O)C1.O=C1CN(C(=O)OCc2ccccc2)CCN1.Oc1ccc(Br)nc1 |
| InChI | InChI=1S/C24H29N5O6.C20H22F3N5O4S.C17H25N5O6S.C16H23N5O4.C12H16BrN3O3.C12H14N2O3.C9H17NO2.C8H7F3O.C5H4BrNO/c1-24(2,3)35-23(32)28-13-18(14-28)34-20-12-25-19(11-26-20)29-10-9-27(15-21(29)30)22(31)33-16-17-7-5-4-6-8-17;1-33(30,31)27-6-7-28(19(29)13-27)17-8-25-18(9-24-17)32-16-11-26(12-16)10-14-2-4-15(5-3-14)20(21,22)23;1-17(2,3)28-16(24)20-9-12(10-20)27-14-8-18-13(7-19-14)22-6-5-21(11-15(22)23)29(4,25)26;1-16(2,3)25-15(23)20-9-11(10-20)24-13-7-18-12(6-19-13)21-5-4-17-8-14(21)22;1-12(2,3)19-11(17)16-6-8(7-16)18-10-5-14-9(13)4-15-10;15-11-8-14(7-6-13-11)12(16)17-9-10-4-2-1-3-5-10;1-7-5-10(6-7)8(11)12-9(2,3)4;1-12-7-4-2-6(3-5-7)8(9,10)11;6-5-2-1-4(8)3-7-5/h4-8,11-12,18H,9-10,13-16H2,1-3H3;2-5,8-9,16H,6-7,10-13H2,1H3;7-8,12H,5-6,9-11H2,1-4H3;6-7,11,17H,4-5,8-10H2,1-3H3;4-5,8H,6-7H2,1-3H3;1-5H,6-9H2,(H,13,15);7H,5-6H2,1-4H3;2-5H,1H3;1-3,8H |
| InChIKey | UCKDOYLPXZDKOI-UHFFFAOYSA-N |
| XLogP | 13.45 |
| TPSA | 624.55 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 43 |
| Rotatable Bonds | 23 |
| Heavy Atoms | 190 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2831.70 |
| LogP ≤ 5 | 13.45 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 43 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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