1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonimidoyl)-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonimidoyl)-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonimidoyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonimidoyl]urea;1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[[6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]urea
C117H154F4N32O19S6 — CID 158008668
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonimidoyl)-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonimidoyl)-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonimidoyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonimidoyl]urea;1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[[6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]urea
SMILES[H]N=S(=O)(NC(=O)Nc1c(C(C)C)cc(F)cc1C(C)C)c1cnn2c1OCC(NC)C2.[H]N=S(=O)(NC(=O)Nc1c(C(C)C)cc(F)cc1C(C)C)c1cnn2c1OCC(OC)C2.[H]N=S(=O)(NC(=O)Nc1c(C(C)C)cc(F)cc1C(C)C)c1cnn2c1OCCC2.[H]N=S(=O)(NC(=O)Nc1c2c(c(F)c3c1CCC3)CCC2)c1cnn2c1OCCC2.[H]N=S(=O)(NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1cnn2c1OCC(NC)C2.[H]N=S(=O)(NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1cnn2c1OCCC2
InChIInChI=1S/C20H29FN6O3S.C20H28FN5O4S.C20H26N6O3S.C19H22FN5O3S.C19H26FN5O3S.C19H23N5O3S/c1-11(2)15-6-13(21)7-16(12(3)4)18(15)25-20(28)26-31(22,29)17-8-24-27-9-14(23-5)10-30-19(17)27;1-11(2)15-6-13(21)7-16(12(3)4)18(15)24-20(27)25-31(22,28)17-8-23-26-9-14(29-5)10-30-19(17)26;1-22-14-10-26-19(29-11-14)17(9-23-26)30(21,28)25-20(27)24-18-15-6-2-4-12(15)8-13-5-3-7-16(13)18;20-16-11-4-1-6-13(11)17(14-7-2-5-12(14)16)23-19(26)24-29(21,27)15-10-22-25-8-3-9-28-18(15)25;1-11(2)14-8-13(20)9-15(12(3)4)17(14)23-19(26)24-29(21,27)16-10-22-25-6-5-7-28-18(16)25;20-28(26,16-11-21-24-8-3-9-27-18(16)24)23-19(25)22-17-14-6-1-4-12(14)10-13-5-2-7-15(13)17/h6-8,11-12,14,23H,9-10H2,1-5H3,(H3,22,25,26,28,29);6-8,11-12,14H,9-10H2,1-5H3,(H3,22,24,25,27,28);8-9,14,22H,2-7,10-11H2,1H3,(H3,21,24,25,27,28);10H,1-9H2,(H3,21,23,24,26,27);8-12H,5-7H2,1-4H3,(H3,21,23,24,26,27);10-11H,1-9H2,(H3,20,22,23,25,26)
InChIKeyFEPQXRMBKKVKJO-UHFFFAOYSA-N
MW2581.12 g/mol
LogP19.10
Rot. Bonds27
About 1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonimidoyl)-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonimidoyl)-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonimidoyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonimidoyl]urea;1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[[6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]urea
1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonimidoyl)-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonimidoyl)-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonimidoyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonimidoyl]urea;1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[[6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]urea (PubChem CID 158008668) has the molecular formula C117H154F4N32O19S6 and a molecular weight of 2581.12 g/mol. Its IUPAC name is 1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonimidoyl)-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonimidoyl)-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonimidoyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonimidoyl]urea;1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[[6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]urea.
Molecular Properties
| Compound Name | 1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonimidoyl)-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonimidoyl)-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonimidoyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonimidoyl]urea;1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[[6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]urea |
|---|---|
| PubChem CID | 158008668 |
| Molecular Formula | C117H154F4N32O19S6 |
| Molecular Weight | 2581.12 g/mol |
| Exact Mass | 2579.03 |
| IUPAC Name | 1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonimidoyl)-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonimidoyl)-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonimidoyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonimidoyl]urea;1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[[6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]urea |
| SMILES | [H]N=S(=O)(NC(=O)Nc1c(C(C)C)cc(F)cc1C(C)C)c1cnn2c1OCC(NC)C2.[H]N=S(=O)(NC(=O)Nc1c(C(C)C)cc(F)cc1C(C)C)c1cnn2c1OCC(OC)C2.[H]N=S(=O)(NC(=O)Nc1c(C(C)C)cc(F)cc1C(C)C)c1cnn2c1OCCC2.[H]N=S(=O)(NC(=O)Nc1c2c(c(F)c3c1CCC3)CCC2)c1cnn2c1OCCC2.[H]N=S(=O)(NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1cnn2c1OCC(NC)C2.[H]N=S(=O)(NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1cnn2c1OCCC2 |
| InChI | InChI=1S/C20H29FN6O3S.C20H28FN5O4S.C20H26N6O3S.C19H22FN5O3S.C19H26FN5O3S.C19H23N5O3S/c1-11(2)15-6-13(21)7-16(12(3)4)18(15)25-20(28)26-31(22,29)17-8-24-27-9-14(23-5)10-30-19(17)27;1-11(2)15-6-13(21)7-16(12(3)4)18(15)24-20(27)25-31(22,28)17-8-23-26-9-14(29-5)10-30-19(17)26;1-22-14-10-26-19(29-11-14)17(9-23-26)30(21,28)25-20(27)24-18-15-6-2-4-12(15)8-13-5-3-7-16(13)18;20-16-11-4-1-6-13(11)17(14-7-2-5-12(14)16)23-19(26)24-29(21,27)15-10-22-25-8-3-9-28-18(15)25;1-11(2)14-8-13(20)9-15(12(3)4)17(14)23-19(26)24-29(21,27)16-10-22-25-6-5-7-28-18(16)25;20-28(26,16-11-21-24-8-3-9-27-18(16)24)23-19(25)22-17-14-6-1-4-12(14)10-13-5-2-7-15(13)17/h6-8,11-12,14,23H,9-10H2,1-5H3,(H3,22,25,26,28,29);6-8,11-12,14H,9-10H2,1-5H3,(H3,22,24,25,27,28);8-9,14,22H,2-7,10-11H2,1H3,(H3,21,24,25,27,28);10H,1-9H2,(H3,21,23,24,26,27);8-12H,5-7H2,1-4H3,(H3,21,23,24,26,27);10-11H,1-9H2,(H3,20,22,23,25,26) |
| InChIKey | FEPQXRMBKKVKJO-UHFFFAOYSA-N |
| XLogP | 19.10 |
| TPSA | 687.89 Ų |
| H-Bond Donors | 20 |
| H-Bond Acceptors | 39 |
| Rotatable Bonds | 27 |
| Heavy Atoms | 178 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2581.12 |
| LogP ≤ 5 | 19.10 |
| H-Bond Donors ≤ 5 | 20 |
| H-Bond Acceptors ≤ 10 | 39 |
Frequently Asked Questions
What is the IUPAC name of 1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonimidoyl)-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonimidoyl)-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonimidoyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonimidoyl]urea;1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[[6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]urea?
The IUPAC name of 1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonimidoyl)-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonimidoyl)-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonimidoyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonimidoyl]urea;1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[[6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]urea (CID 158008668) is 1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonimidoyl)-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonimidoyl)-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonimidoyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonimidoyl]urea;1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[[6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]urea.
What is the SMILES notation for 1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonimidoyl)-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonimidoyl)-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonimidoyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonimidoyl]urea;1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[[6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]urea?
The canonical SMILES for 1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonimidoyl)-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonimidoyl)-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonimidoyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonimidoyl]urea;1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[[6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]urea is [H]N=S(=O)(NC(=O)Nc1c(C(C)C)cc(F)cc1C(C)C)c1cnn2c1OCC(NC)C2.[H]N=S(=O)(NC(=O)Nc1c(C(C)C)cc(F)cc1C(C)C)c1cnn2c1OCC(OC)C2.[H]N=S(=O)(NC(=O)Nc1c(C(C)C)cc(F)cc1C(C)C)c1cnn2c1OCCC2.[H]N=S(=O)(NC(=O)Nc1c2c(c(F)c3c1CCC3)CCC2)c1cnn2c1OCCC2.[H]N=S(=O)(NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1cnn2c1OCC(NC)C2.[H]N=S(=O)(NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1cnn2c1OCCC2.
What is the InChIKey of 1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonimidoyl)-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonimidoyl)-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonimidoyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonimidoyl]urea;1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[[6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]urea?
The InChIKey is FEPQXRMBKKVKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN6O3S.C20H28FN5O4S.C20H26N6O3S.C19H22FN5O3S.C19H26FN5O3S.C19H23N5O3S/c1-11(2)15-6-13(21)7-16(12(3)4)18(15)25-20(28)26-31(22,29)17-8-24-27-9-14(23-5)10-30-19(17)27;1-11(2)15-6-13(21)7-16(12(3)4)18(15)24-20(27)25-31(22,28)17-8-23-26-9-14(29-5)10-30-19(17)26;1-22-14-10-26-19(29-11-14)17(9-23-26)30(21,28)25-20(27)24-18-15-6-2-4-12(15)8-13-5-3-7-16(13)18;20-16-11-4-1-6-13(11)17(14-7-2-5-12(14)16)23-19(26)24-29(21,27)15-10-22-25-8-3-9-28-18(15)25;1-11(2)14-8-13(20)9-15(12(3)4)17(14)23-19(26)24-29(21,27)16-10-22-25-6-5-7-28-18(16)25;20-28(26,16-11-21-24-8-3-9-27-18(16)24)23-19(25)22-17-14-6-1-4-12(14)10-13-5-2-7-15(13)17/h6-8,11-12,14,23H,9-10H2,1-5H3,(H3,22,25,26,28,29);6-8,11-12,14H,9-10H2,1-5H3,(H3,22,24,25,27,28);8-9,14,22H,2-7,10-11H2,1H3,(H3,21,24,25,27,28);10H,1-9H2,(H3,21,23,24,26,27);8-12H,5-7H2,1-4H3,(H3,21,23,24,26,27);10-11H,1-9H2,(H3,20,22,23,25,26).
What are the key properties of 1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonimidoyl)-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonimidoyl)-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonimidoyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonimidoyl]urea;1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[[6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]urea?
1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonimidoyl)-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonimidoyl)-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonimidoyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonimidoyl]urea;1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[[6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]urea has a molecular weight of 2581.12 g/mol, XLogP of 19.10, 27 rotatable bonds, 20 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonimidoyl)-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonimidoyl)-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonimidoyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonimidoyl]urea;1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[[6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]urea is sourced from PubChem (CID 158008668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158008668 — identifiers, structure, computed properties (public domain)
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