About 1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one
1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one (PubChem CID 135337652) has the molecular formula C29H27FN4O3
and a molecular weight of 498.56 g/mol. Its IUPAC name is 1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one.
Molecular Properties
| Compound Name | 1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one |
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| PubChem CID | 135337652 |
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| Molecular Formula | C29H27FN4O3 |
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| Molecular Weight | 498.56 g/mol |
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| Exact Mass | 498.21 |
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| IUPAC Name | 1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one |
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| SMILES | CC#CC(=O)N1CCC[C@@H](c2nc(-c3ccc(Oc4cccc(OC)c4F)cc3)c3cncc(C)n23)C1 |
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| InChI | InChI=1S/C29H27FN4O3/c1-4-7-26(35)33-15-6-8-21(18-33)29-32-28(23-17-31-16-19(2)34(23)29)20-11-13-22(14-12-20)37-25-10-5-9-24(36-3)27(25)30/h5,9-14,16-17,21H,6,8,15,18H2,1-3H3/t21-/m1/s1 |
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| InChIKey | CTBQFTLEGVRJKG-OAQYLSRUSA-N |
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| XLogP | 5.37 |
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| TPSA | 68.96 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 498.56 |
| LogP ≤ 5 | 5.37 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Analyze 1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one?
The IUPAC name of 1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one (CID 135337652) is 1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one.
What is the SMILES notation for 1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one?
The canonical SMILES for 1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one is CC#CC(=O)N1CCC[C@@H](c2nc(-c3ccc(Oc4cccc(OC)c4F)cc3)c3cncc(C)n23)C1.
What is the InChIKey of 1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one?
The InChIKey is CTBQFTLEGVRJKG-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H27FN4O3/c1-4-7-26(35)33-15-6-8-21(18-33)29-32-28(23-17-31-16-19(2)34(23)29)20-11-13-22(14-12-20)37-25-10-5-9-24(36-3)27(25)30/h5,9-14,16-17,21H,6,8,15,18H2,1-3H3/t21-/m1/s1.
What are the key properties of 1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one?
1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one has a molecular weight of 498.56 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[1-[4-(2-fluoro-3-methoxyphenoxy)phenyl]-5-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one is sourced from PubChem (CID 135337652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).