About 1-[4-[4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxyiminopiperidin-1-yl]-2,5-difluorophenyl]-3-(1-methylpiperidin-4-yl)propan-2-one
1-[4-[4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxyiminopiperidin-1-yl]-2,5-difluorophenyl]-3-(1-methylpiperidin-4-yl)propan-2-one (PubChem CID 58333447) has the molecular formula C31H42F2N6O2
and a molecular weight of 568.71 g/mol. Its IUPAC name is 1-[4-[4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxyiminopiperidin-1-yl]-2,5-difluorophenyl]-3-(1-methylpiperidin-4-yl)propan-2-one.
Molecular Properties
| Compound Name | 1-[4-[4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxyiminopiperidin-1-yl]-2,5-difluorophenyl]-3-(1-methylpiperidin-4-yl)propan-2-one |
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| PubChem CID | 58333447 |
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| Molecular Formula | C31H42F2N6O2 |
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| Molecular Weight | 568.71 g/mol |
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| Exact Mass | 568.33 |
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| IUPAC Name | 1-[4-[4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxyiminopiperidin-1-yl]-2,5-difluorophenyl]-3-(1-methylpiperidin-4-yl)propan-2-one |
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| SMILES | CCc1cnc(N2CCC(ON=C3CCN(c4cc(F)c(CC(=O)CC5CCN(C)CC5)cc4F)CC3)CC2)nc1 |
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| InChI | InChI=1S/C31H42F2N6O2/c1-3-22-20-34-31(35-21-22)39-14-8-27(9-15-39)41-36-25-6-12-38(13-7-25)30-19-28(32)24(18-29(30)33)17-26(40)16-23-4-10-37(2)11-5-23/h18-21,23,27H,3-17H2,1-2H3 |
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| InChIKey | RRQIYHYKDOYASW-UHFFFAOYSA-N |
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| XLogP | 4.80 |
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| TPSA | 74.16 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 568.71 |
| LogP ≤ 5 | 4.80 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Analyze 1-[4-[4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxyiminopiperidin-1-yl]-2,5-difluorophenyl]-3-(1-methylpiperidin-4-yl)propan-2-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-[4-[4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxyiminopiperidin-1-yl]-2,5-difluorophenyl]-3-(1-methylpiperidin-4-yl)propan-2-one?
The IUPAC name of 1-[4-[4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxyiminopiperidin-1-yl]-2,5-difluorophenyl]-3-(1-methylpiperidin-4-yl)propan-2-one (CID 58333447) is 1-[4-[4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxyiminopiperidin-1-yl]-2,5-difluorophenyl]-3-(1-methylpiperidin-4-yl)propan-2-one.
What is the SMILES notation for 1-[4-[4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxyiminopiperidin-1-yl]-2,5-difluorophenyl]-3-(1-methylpiperidin-4-yl)propan-2-one?
The canonical SMILES for 1-[4-[4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxyiminopiperidin-1-yl]-2,5-difluorophenyl]-3-(1-methylpiperidin-4-yl)propan-2-one is CCc1cnc(N2CCC(ON=C3CCN(c4cc(F)c(CC(=O)CC5CCN(C)CC5)cc4F)CC3)CC2)nc1.
What is the InChIKey of 1-[4-[4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxyiminopiperidin-1-yl]-2,5-difluorophenyl]-3-(1-methylpiperidin-4-yl)propan-2-one?
The InChIKey is RRQIYHYKDOYASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42F2N6O2/c1-3-22-20-34-31(35-21-22)39-14-8-27(9-15-39)41-36-25-6-12-38(13-7-25)30-19-28(32)24(18-29(30)33)17-26(40)16-23-4-10-37(2)11-5-23/h18-21,23,27H,3-17H2,1-2H3.
What are the key properties of 1-[4-[4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxyiminopiperidin-1-yl]-2,5-difluorophenyl]-3-(1-methylpiperidin-4-yl)propan-2-one?
1-[4-[4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxyiminopiperidin-1-yl]-2,5-difluorophenyl]-3-(1-methylpiperidin-4-yl)propan-2-one has a molecular weight of 568.71 g/mol, XLogP of 4.80, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]oxyiminopiperidin-1-yl]-2,5-difluorophenyl]-3-(1-methylpiperidin-4-yl)propan-2-one is sourced from PubChem (CID 58333447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).