About 1-[(2S)-2-[1-[4-(3-chloro-2-fluorophenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one
1-[(2S)-2-[1-[4-(3-chloro-2-fluorophenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one (PubChem CID 139465863) has the molecular formula C28H24ClFN4O2
and a molecular weight of 502.98 g/mol. Its IUPAC name is 1-[(2S)-2-[1-[4-(3-chloro-2-fluorophenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one.
Molecular Properties
| Compound Name | 1-[(2S)-2-[1-[4-(3-chloro-2-fluorophenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one |
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| PubChem CID | 139465863 |
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| Molecular Formula | C28H24ClFN4O2 |
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| Molecular Weight | 502.98 g/mol |
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| Exact Mass | 502.16 |
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| IUPAC Name | 1-[(2S)-2-[1-[4-(3-chloro-2-fluorophenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one |
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| SMILES | CC#CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(Oc3cccc(Cl)c3F)cc2)c2c(C)nccn12 |
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| InChI | InChI=1S/C28H24ClFN4O2/c1-3-7-24(35)33-16-5-4-9-22(33)28-32-26(27-18(2)31-15-17-34(27)28)19-11-13-20(14-12-19)36-23-10-6-8-21(29)25(23)30/h6,8,10-15,17,22H,4-5,9,16H2,1-2H3/t22-/m0/s1 |
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| InChIKey | ZTCLHDOBTZHJDZ-QFIPXVFZSA-N |
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| XLogP | 6.37 |
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| TPSA | 59.73 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 502.98 |
| LogP ≤ 5 | 6.37 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Analyze 1-[(2S)-2-[1-[4-(3-chloro-2-fluorophenoxy)phenyl]-8-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-[(2S)-2-[1-[4-(3-chloro-2-fluorophenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one?
The IUPAC name of 1-[(2S)-2-[1-[4-(3-chloro-2-fluorophenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one (CID 139465863) is 1-[(2S)-2-[1-[4-(3-chloro-2-fluorophenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one.
What is the SMILES notation for 1-[(2S)-2-[1-[4-(3-chloro-2-fluorophenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one?
The canonical SMILES for 1-[(2S)-2-[1-[4-(3-chloro-2-fluorophenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one is CC#CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(Oc3cccc(Cl)c3F)cc2)c2c(C)nccn12.
What is the InChIKey of 1-[(2S)-2-[1-[4-(3-chloro-2-fluorophenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one?
The InChIKey is ZTCLHDOBTZHJDZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H24ClFN4O2/c1-3-7-24(35)33-16-5-4-9-22(33)28-32-26(27-18(2)31-15-17-34(27)28)19-11-13-20(14-12-19)36-23-10-6-8-21(29)25(23)30/h6,8,10-15,17,22H,4-5,9,16H2,1-2H3/t22-/m0/s1.
What are the key properties of 1-[(2S)-2-[1-[4-(3-chloro-2-fluorophenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one?
1-[(2S)-2-[1-[4-(3-chloro-2-fluorophenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one has a molecular weight of 502.98 g/mol, XLogP of 6.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[1-[4-(3-chloro-2-fluorophenoxy)phenyl]-8-methylimidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one is sourced from PubChem (CID 139465863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).