About (5R)-5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]-1-[[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]methyl]pyrrolidin-2-one
(5R)-5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]-1-[[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]methyl]pyrrolidin-2-one (PubChem CID 26340358) has the molecular formula C24H32FN5O2
and a molecular weight of 441.55 g/mol. Its IUPAC name is (5R)-5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]-1-[[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]methyl]pyrrolidin-2-one.
Molecular Properties
| Compound Name | (5R)-5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]-1-[[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]methyl]pyrrolidin-2-one |
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| PubChem CID | 26340358 |
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| Molecular Formula | C24H32FN5O2 |
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| Molecular Weight | 441.55 g/mol |
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| Exact Mass | 441.25 |
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| IUPAC Name | (5R)-5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]-1-[[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]methyl]pyrrolidin-2-one |
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| SMILES | O=C1CC[C@H](CCNCCOc2ccc(F)cc2)N1C[C@H]1CCCN(c2ncccn2)C1 |
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| InChI | InChI=1S/C24H32FN5O2/c25-20-4-7-22(8-5-20)32-16-14-26-13-10-21-6-9-23(31)30(21)18-19-3-1-15-29(17-19)24-27-11-2-12-28-24/h2,4-5,7-8,11-12,19,21,26H,1,3,6,9-10,13-18H2/t19-,21+/m0/s1 |
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| InChIKey | PLSCSHGKHPIHCL-PZJWPPBQSA-N |
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| XLogP | 2.88 |
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| TPSA | 70.59 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 441.55 |
| LogP ≤ 5 | 2.88 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (5R)-5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]-1-[[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]methyl]pyrrolidin-2-one?
The IUPAC name of (5R)-5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]-1-[[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]methyl]pyrrolidin-2-one (CID 26340358) is (5R)-5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]-1-[[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]methyl]pyrrolidin-2-one.
What is the SMILES notation for (5R)-5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]-1-[[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]methyl]pyrrolidin-2-one?
The canonical SMILES for (5R)-5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]-1-[[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]methyl]pyrrolidin-2-one is O=C1CC[C@H](CCNCCOc2ccc(F)cc2)N1C[C@H]1CCCN(c2ncccn2)C1.
What is the InChIKey of (5R)-5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]-1-[[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]methyl]pyrrolidin-2-one?
The InChIKey is PLSCSHGKHPIHCL-PZJWPPBQSA-N. The full InChI is InChI=1S/C24H32FN5O2/c25-20-4-7-22(8-5-20)32-16-14-26-13-10-21-6-9-23(31)30(21)18-19-3-1-15-29(17-19)24-27-11-2-12-28-24/h2,4-5,7-8,11-12,19,21,26H,1,3,6,9-10,13-18H2/t19-,21+/m0/s1.
What are the key properties of (5R)-5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]-1-[[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]methyl]pyrrolidin-2-one?
(5R)-5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]-1-[[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]methyl]pyrrolidin-2-one has a molecular weight of 441.55 g/mol, XLogP of 2.88, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[2-[2-(4-fluorophenoxy)ethylamino]ethyl]-1-[[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 26340358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).