5-[6-[3-[2-fluoro-4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-methylpyrazin-2-yl]-1-propan-2-ylpyridin-2-one;5-[6-[5-[2-methoxy-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-methylpyrazin-2-yl]-1-(2,2,2-trifluoroethyl)pyridin-2-one;5-[5-methyl-6-[5-[2-methyl-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-1-(2,2,2-trifluoroethyl)pyridin-2-one;molecular hydrogen
C70H72F7N17O7 — CID 161388713
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC5-[6-[3-[2-fluoro-4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-methylpyrazin-2-yl]-1-propan-2-ylpyridin-2-one;5-[6-[5-[2-methoxy-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-methylpyrazin-2-yl]-1-(2,2,2-trifluoroethyl)pyridin-2-one;5-[5-methyl-6-[5-[2-methyl-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-1-(2,2,2-trifluoroethyl)pyridin-2-one;molecular hydrogen
SMILESCNCc1ccc(-c2cc(-c3nc(-c4ccc(=O)n(C(C)C)c4)cnc3C)on2)c(F)c1.CNCc1ccc(-c2nnc(-c3nc(-c4ccc(=O)n(CC(F)(F)F)c4)cnc3C)o2)c(C)c1.CNCc1ccc(-c2nnc(-c3nc(-c4ccc(=O)n(CC(F)(F)F)c4)cnc3C)o2)c(OC)c1.[H][H].[H][H].[H][H]
InChIInChI=1S/C24H24FN5O2.C23H21F3N6O3.C23H21F3N6O2.3H2/c1-14(2)30-13-17(6-8-23(30)31)21-12-27-15(3)24(28-21)22-10-20(29-32-22)18-7-5-16(11-26-4)9-19(18)25;1-13-20(22-31-30-21(35-22)16-6-4-14(9-27-2)8-18(16)34-3)29-17(10-28-13)15-5-7-19(33)32(11-15)12-23(24,25)26;1-13-8-15(9-27-3)4-6-17(13)21-30-31-22(34-21)20-14(2)28-10-18(29-20)16-5-7-19(33)32(11-16)12-23(24,25)26;;;/h5-10,12-14,26H,11H2,1-4H3;4-8,10-11,27H,9,12H2,1-3H3;4-8,10-11,27H,9,12H2,1-3H3;3*1H
InChIKeyVSROBZZKITYSTK-UHFFFAOYSA-N
MW1396.44 g/mol
LogP12.65
Rot. Bonds19
About 5-[6-[3-[2-fluoro-4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-methylpyrazin-2-yl]-1-propan-2-ylpyridin-2-one;5-[6-[5-[2-methoxy-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-methylpyrazin-2-yl]-1-(2,2,2-trifluoroethyl)pyridin-2-one;5-[5-methyl-6-[5-[2-methyl-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-1-(2,2,2-trifluoroethyl)pyridin-2-one;molecular hydrogen
5-[6-[3-[2-fluoro-4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-methylpyrazin-2-yl]-1-propan-2-ylpyridin-2-one;5-[6-[5-[2-methoxy-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-methylpyrazin-2-yl]-1-(2,2,2-trifluoroethyl)pyridin-2-one;5-[5-methyl-6-[5-[2-methyl-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-1-(2,2,2-trifluoroethyl)pyridin-2-one;molecular hydrogen (PubChem CID 161388713) has the molecular formula C70H72F7N17O7 and a molecular weight of 1396.44 g/mol. Its IUPAC name is 5-[6-[3-[2-fluoro-4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-methylpyrazin-2-yl]-1-propan-2-ylpyridin-2-one;5-[6-[5-[2-methoxy-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-methylpyrazin-2-yl]-1-(2,2,2-trifluoroethyl)pyridin-2-one;5-[5-methyl-6-[5-[2-methyl-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-1-(2,2,2-trifluoroethyl)pyridin-2-one;molecular hydrogen.
Molecular Properties
| Compound Name | 5-[6-[3-[2-fluoro-4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-methylpyrazin-2-yl]-1-propan-2-ylpyridin-2-one;5-[6-[5-[2-methoxy-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-methylpyrazin-2-yl]-1-(2,2,2-trifluoroethyl)pyridin-2-one;5-[5-methyl-6-[5-[2-methyl-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-1-(2,2,2-trifluoroethyl)pyridin-2-one;molecular hydrogen |
|---|---|
| PubChem CID | 161388713 |
| Molecular Formula | C70H72F7N17O7 |
| Molecular Weight | 1396.44 g/mol |
| Exact Mass | 1395.57 |
| IUPAC Name | 5-[6-[3-[2-fluoro-4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-methylpyrazin-2-yl]-1-propan-2-ylpyridin-2-one;5-[6-[5-[2-methoxy-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-methylpyrazin-2-yl]-1-(2,2,2-trifluoroethyl)pyridin-2-one;5-[5-methyl-6-[5-[2-methyl-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-1-(2,2,2-trifluoroethyl)pyridin-2-one;molecular hydrogen |
| SMILES | CNCc1ccc(-c2cc(-c3nc(-c4ccc(=O)n(C(C)C)c4)cnc3C)on2)c(F)c1.CNCc1ccc(-c2nnc(-c3nc(-c4ccc(=O)n(CC(F)(F)F)c4)cnc3C)o2)c(C)c1.CNCc1ccc(-c2nnc(-c3nc(-c4ccc(=O)n(CC(F)(F)F)c4)cnc3C)o2)c(OC)c1.[H][H].[H][H].[H][H] |
| InChI | InChI=1S/C24H24FN5O2.C23H21F3N6O3.C23H21F3N6O2.3H2/c1-14(2)30-13-17(6-8-23(30)31)21-12-27-15(3)24(28-21)22-10-20(29-32-22)18-7-5-16(11-26-4)9-19(18)25;1-13-20(22-31-30-21(35-22)16-6-4-14(9-27-2)8-18(16)34-3)29-17(10-28-13)15-5-7-19(33)32(11-15)12-23(24,25)26;1-13-8-15(9-27-3)4-6-17(13)21-30-31-22(34-21)20-14(2)28-10-18(29-20)16-5-7-19(33)32(11-16)12-23(24,25)26;;;/h5-10,12-14,26H,11H2,1-4H3;4-8,10-11,27H,9,12H2,1-3H3;4-8,10-11,27H,9,12H2,1-3H3;3*1H |
| InChIKey | VSROBZZKITYSTK-UHFFFAOYSA-N |
| XLogP | 12.65 |
| TPSA | 292.53 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 24 |
| Rotatable Bonds | 19 |
| Heavy Atoms | 101 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1396.44 |
| LogP ≤ 5 | 12.65 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 24 |
Frequently Asked Questions
What is the IUPAC name of 5-[6-[3-[2-fluoro-4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-methylpyrazin-2-yl]-1-propan-2-ylpyridin-2-one;5-[6-[5-[2-methoxy-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-methylpyrazin-2-yl]-1-(2,2,2-trifluoroethyl)pyridin-2-one;5-[5-methyl-6-[5-[2-methyl-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-1-(2,2,2-trifluoroethyl)pyridin-2-one;molecular hydrogen?
The IUPAC name of 5-[6-[3-[2-fluoro-4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-methylpyrazin-2-yl]-1-propan-2-ylpyridin-2-one;5-[6-[5-[2-methoxy-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-methylpyrazin-2-yl]-1-(2,2,2-trifluoroethyl)pyridin-2-one;5-[5-methyl-6-[5-[2-methyl-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-1-(2,2,2-trifluoroethyl)pyridin-2-one;molecular hydrogen (CID 161388713) is 5-[6-[3-[2-fluoro-4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-methylpyrazin-2-yl]-1-propan-2-ylpyridin-2-one;5-[6-[5-[2-methoxy-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-methylpyrazin-2-yl]-1-(2,2,2-trifluoroethyl)pyridin-2-one;5-[5-methyl-6-[5-[2-methyl-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-1-(2,2,2-trifluoroethyl)pyridin-2-one;molecular hydrogen.
What is the SMILES notation for 5-[6-[3-[2-fluoro-4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-methylpyrazin-2-yl]-1-propan-2-ylpyridin-2-one;5-[6-[5-[2-methoxy-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-methylpyrazin-2-yl]-1-(2,2,2-trifluoroethyl)pyridin-2-one;5-[5-methyl-6-[5-[2-methyl-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-1-(2,2,2-trifluoroethyl)pyridin-2-one;molecular hydrogen?
The canonical SMILES for 5-[6-[3-[2-fluoro-4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-methylpyrazin-2-yl]-1-propan-2-ylpyridin-2-one;5-[6-[5-[2-methoxy-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-methylpyrazin-2-yl]-1-(2,2,2-trifluoroethyl)pyridin-2-one;5-[5-methyl-6-[5-[2-methyl-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-1-(2,2,2-trifluoroethyl)pyridin-2-one;molecular hydrogen is CNCc1ccc(-c2cc(-c3nc(-c4ccc(=O)n(C(C)C)c4)cnc3C)on2)c(F)c1.CNCc1ccc(-c2nnc(-c3nc(-c4ccc(=O)n(CC(F)(F)F)c4)cnc3C)o2)c(C)c1.CNCc1ccc(-c2nnc(-c3nc(-c4ccc(=O)n(CC(F)(F)F)c4)cnc3C)o2)c(OC)c1.[H][H].[H][H].[H][H].
What is the InChIKey of 5-[6-[3-[2-fluoro-4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-methylpyrazin-2-yl]-1-propan-2-ylpyridin-2-one;5-[6-[5-[2-methoxy-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-methylpyrazin-2-yl]-1-(2,2,2-trifluoroethyl)pyridin-2-one;5-[5-methyl-6-[5-[2-methyl-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-1-(2,2,2-trifluoroethyl)pyridin-2-one;molecular hydrogen?
The InChIKey is VSROBZZKITYSTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O2.C23H21F3N6O3.C23H21F3N6O2.3H2/c1-14(2)30-13-17(6-8-23(30)31)21-12-27-15(3)24(28-21)22-10-20(29-32-22)18-7-5-16(11-26-4)9-19(18)25;1-13-20(22-31-30-21(35-22)16-6-4-14(9-27-2)8-18(16)34-3)29-17(10-28-13)15-5-7-19(33)32(11-15)12-23(24,25)26;1-13-8-15(9-27-3)4-6-17(13)21-30-31-22(34-21)20-14(2)28-10-18(29-20)16-5-7-19(33)32(11-16)12-23(24,25)26;;;/h5-10,12-14,26H,11H2,1-4H3;4-8,10-11,27H,9,12H2,1-3H3;4-8,10-11,27H,9,12H2,1-3H3;3*1H.
What are the key properties of 5-[6-[3-[2-fluoro-4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-methylpyrazin-2-yl]-1-propan-2-ylpyridin-2-one;5-[6-[5-[2-methoxy-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-methylpyrazin-2-yl]-1-(2,2,2-trifluoroethyl)pyridin-2-one;5-[5-methyl-6-[5-[2-methyl-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-1-(2,2,2-trifluoroethyl)pyridin-2-one;molecular hydrogen?
5-[6-[3-[2-fluoro-4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-methylpyrazin-2-yl]-1-propan-2-ylpyridin-2-one;5-[6-[5-[2-methoxy-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-methylpyrazin-2-yl]-1-(2,2,2-trifluoroethyl)pyridin-2-one;5-[5-methyl-6-[5-[2-methyl-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-1-(2,2,2-trifluoroethyl)pyridin-2-one;molecular hydrogen has a molecular weight of 1396.44 g/mol, XLogP of 12.65, 19 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[3-[2-fluoro-4-(methylaminomethyl)phenyl]-1,2-oxazol-5-yl]-5-methylpyrazin-2-yl]-1-propan-2-ylpyridin-2-one;5-[6-[5-[2-methoxy-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]-5-methylpyrazin-2-yl]-1-(2,2,2-trifluoroethyl)pyridin-2-one;5-[5-methyl-6-[5-[2-methyl-4-(methylaminomethyl)phenyl]-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-1-(2,2,2-trifluoroethyl)pyridin-2-one;molecular hydrogen is sourced from PubChem (CID 161388713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 161388713 — identifiers, structure, computed properties (public domain)
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