1-[[6-(aminomethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]-3-(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-ylsulfonyl)-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[[(6R)-6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea;2,2,2-trifluoro-N-[[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]acetamide
C81H102F5N19O17S4 — CID 160874611
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC1-[[6-(aminomethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]-3-(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-ylsulfonyl)-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[[(6R)-6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea;2,2,2-trifluoro-N-[[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]acetamide
SMILESCC(C)c1cc(F)cc(C(C)C)c1NC(=O)NS(=O)(=O)c1cnn2c1OCCC2.CN[C@H]1COc2c(S(=O)(=O)NC(=O)Nc3c(C(C)C)cc(F)cc3C(C)C)cnn2C1.NCC1COc2c(S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)cnn2C1.O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)c1cnn2c1OCC(CNC(=O)C(F)(F)F)C2
InChIInChI=1S/C22H24F3N5O5S.C20H28FN5O4S.C20H25N5O4S.C19H25FN4O4S/c23-22(24,25)20(31)26-8-12-10-30-19(35-11-12)17(9-27-30)36(33,34)29-21(32)28-18-15-5-1-3-13(15)7-14-4-2-6-16(14)18;1-11(2)15-6-13(21)7-16(12(3)4)18(15)24-20(27)25-31(28,29)17-8-23-26-9-14(22-5)10-30-19(17)26;21-8-12-10-25-19(29-11-12)17(9-22-25)30(27,28)24-20(26)23-18-15-5-1-3-13(15)7-14-4-2-6-16(14)18;1-11(2)14-8-13(20)9-15(12(3)4)17(14)22-19(25)23-29(26,27)16-10-21-24-6-5-7-28-18(16)24/h7,9,12H,1-6,8,10-11H2,(H,26,31)(H2,28,29,32);6-8,11-12,14,22H,9-10H2,1-5H3,(H2,24,25,27);7,9,12H,1-6,8,10-11,21H2,(H2,23,24,26);8-12H,5-7H2,1-4H3,(H2,22,23,25)/t;14-;;/m.1../s1
InChIKeySMFIIQYZQJRGJF-BHHCLOTLSA-N
MW1837.08 g/mol
LogP9.72
Rot. Bonds20
About 1-[[6-(aminomethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]-3-(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-ylsulfonyl)-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[[(6R)-6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea;2,2,2-trifluoro-N-[[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]acetamide
1-[[6-(aminomethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]-3-(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-ylsulfonyl)-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[[(6R)-6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea;2,2,2-trifluoro-N-[[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]acetamide (PubChem CID 160874611) has the molecular formula C81H102F5N19O17S4 and a molecular weight of 1837.08 g/mol. Its IUPAC name is 1-[[6-(aminomethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]-3-(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-ylsulfonyl)-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[[(6R)-6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea;2,2,2-trifluoro-N-[[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]acetamide.
Molecular Properties
| Compound Name | 1-[[6-(aminomethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]-3-(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-ylsulfonyl)-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[[(6R)-6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea;2,2,2-trifluoro-N-[[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]acetamide |
|---|---|
| PubChem CID | 160874611 |
| Molecular Formula | C81H102F5N19O17S4 |
| Molecular Weight | 1837.08 g/mol |
| Exact Mass | 1835.65 |
| IUPAC Name | 1-[[6-(aminomethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]-3-(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-ylsulfonyl)-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[[(6R)-6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea;2,2,2-trifluoro-N-[[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]acetamide |
| SMILES | CC(C)c1cc(F)cc(C(C)C)c1NC(=O)NS(=O)(=O)c1cnn2c1OCCC2.CN[C@H]1COc2c(S(=O)(=O)NC(=O)Nc3c(C(C)C)cc(F)cc3C(C)C)cnn2C1.NCC1COc2c(S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)cnn2C1.O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)c1cnn2c1OCC(CNC(=O)C(F)(F)F)C2 |
| InChI | InChI=1S/C22H24F3N5O5S.C20H28FN5O4S.C20H25N5O4S.C19H25FN4O4S/c23-22(24,25)20(31)26-8-12-10-30-19(35-11-12)17(9-27-30)36(33,34)29-21(32)28-18-15-5-1-3-13(15)7-14-4-2-6-16(14)18;1-11(2)15-6-13(21)7-16(12(3)4)18(15)24-20(27)25-31(28,29)17-8-23-26-9-14(22-5)10-30-19(17)26;21-8-12-10-25-19(29-11-12)17(9-22-25)30(27,28)24-20(26)23-18-15-5-1-3-13(15)7-14-4-2-6-16(14)18;1-11(2)14-8-13(20)9-15(12(3)4)17(14)22-19(25)23-29(26,27)16-10-21-24-6-5-7-28-18(16)24/h7,9,12H,1-6,8,10-11H2,(H,26,31)(H2,28,29,32);6-8,11-12,14,22H,9-10H2,1-5H3,(H2,24,25,27);7,9,12H,1-6,8,10-11,21H2,(H2,23,24,26);8-12H,5-7H2,1-4H3,(H2,22,23,25)/t;14-;;/m.1../s1 |
| InChIKey | SMFIIQYZQJRGJF-BHHCLOTLSA-N |
| XLogP | 9.72 |
| TPSA | 476.43 Ų |
| H-Bond Donors | 11 |
| H-Bond Acceptors | 27 |
| Rotatable Bonds | 20 |
| Heavy Atoms | 126 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1837.08 |
| LogP ≤ 5 | 9.72 |
| H-Bond Donors ≤ 5 | 11 |
| H-Bond Acceptors ≤ 10 | 27 |
Frequently Asked Questions
What is the IUPAC name of 1-[[6-(aminomethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]-3-(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-ylsulfonyl)-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[[(6R)-6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea;2,2,2-trifluoro-N-[[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]acetamide?
The IUPAC name of 1-[[6-(aminomethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]-3-(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-ylsulfonyl)-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[[(6R)-6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea;2,2,2-trifluoro-N-[[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]acetamide (CID 160874611) is 1-[[6-(aminomethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]-3-(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-ylsulfonyl)-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[[(6R)-6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea;2,2,2-trifluoro-N-[[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]acetamide.
What is the SMILES notation for 1-[[6-(aminomethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]-3-(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-ylsulfonyl)-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[[(6R)-6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea;2,2,2-trifluoro-N-[[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]acetamide?
The canonical SMILES for 1-[[6-(aminomethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]-3-(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-ylsulfonyl)-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[[(6R)-6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea;2,2,2-trifluoro-N-[[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]acetamide is CC(C)c1cc(F)cc(C(C)C)c1NC(=O)NS(=O)(=O)c1cnn2c1OCCC2.CN[C@H]1COc2c(S(=O)(=O)NC(=O)Nc3c(C(C)C)cc(F)cc3C(C)C)cnn2C1.NCC1COc2c(S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)cnn2C1.O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)c1cnn2c1OCC(CNC(=O)C(F)(F)F)C2.
What is the InChIKey of 1-[[6-(aminomethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]-3-(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-ylsulfonyl)-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[[(6R)-6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea;2,2,2-trifluoro-N-[[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]acetamide?
The InChIKey is SMFIIQYZQJRGJF-BHHCLOTLSA-N. The full InChI is InChI=1S/C22H24F3N5O5S.C20H28FN5O4S.C20H25N5O4S.C19H25FN4O4S/c23-22(24,25)20(31)26-8-12-10-30-19(35-11-12)17(9-27-30)36(33,34)29-21(32)28-18-15-5-1-3-13(15)7-14-4-2-6-16(14)18;1-11(2)15-6-13(21)7-16(12(3)4)18(15)24-20(27)25-31(28,29)17-8-23-26-9-14(22-5)10-30-19(17)26;21-8-12-10-25-19(29-11-12)17(9-22-25)30(27,28)24-20(26)23-18-15-5-1-3-13(15)7-14-4-2-6-16(14)18;1-11(2)14-8-13(20)9-15(12(3)4)17(14)22-19(25)23-29(26,27)16-10-21-24-6-5-7-28-18(16)24/h7,9,12H,1-6,8,10-11H2,(H,26,31)(H2,28,29,32);6-8,11-12,14,22H,9-10H2,1-5H3,(H2,24,25,27);7,9,12H,1-6,8,10-11,21H2,(H2,23,24,26);8-12H,5-7H2,1-4H3,(H2,22,23,25)/t;14-;;/m.1../s1.
What are the key properties of 1-[[6-(aminomethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]-3-(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-ylsulfonyl)-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[[(6R)-6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea;2,2,2-trifluoro-N-[[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]acetamide?
1-[[6-(aminomethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]-3-(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-ylsulfonyl)-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[[(6R)-6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea;2,2,2-trifluoro-N-[[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]acetamide has a molecular weight of 1837.08 g/mol, XLogP of 9.72, 20 rotatable bonds, 11 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(aminomethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]-3-(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-ylsulfonyl)-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea;1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[[(6R)-6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea;2,2,2-trifluoro-N-[[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]methyl]acetamide is sourced from PubChem (CID 160874611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 160874611 — identifiers, structure, computed properties (public domain)
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