About 1-[4-[4-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]pyrazol-1-yl]piperidin-1-yl]-2-hydroxyethanone
1-[4-[4-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]pyrazol-1-yl]piperidin-1-yl]-2-hydroxyethanone (PubChem CID 11620425) has the molecular formula C22H23Cl2FN6O3
and a molecular weight of 509.37 g/mol. Its IUPAC name is 1-[4-[4-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]pyrazol-1-yl]piperidin-1-yl]-2-hydroxyethanone.
Molecular Properties
| Compound Name | 1-[4-[4-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]pyrazol-1-yl]piperidin-1-yl]-2-hydroxyethanone |
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| PubChem CID | 11620425 |
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| Molecular Formula | C22H23Cl2FN6O3 |
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| Molecular Weight | 509.37 g/mol |
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| Exact Mass | 508.12 |
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| IUPAC Name | 1-[4-[4-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]pyrazol-1-yl]piperidin-1-yl]-2-hydroxyethanone |
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| SMILES | CC(Oc1nc(-c2cnn(C3CCN(C(=O)CO)CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl |
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| InChI | InChI=1S/C22H23Cl2FN6O3/c1-12(19-15(23)2-3-16(25)20(19)24)34-22-21(26)27-9-17(29-22)13-8-28-31(10-13)14-4-6-30(7-5-14)18(33)11-32/h2-3,8-10,12,14,32H,4-7,11H2,1H3,(H2,26,27) |
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| InChIKey | NSMODUFDBCVKPU-UHFFFAOYSA-N |
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| XLogP | 3.66 |
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| TPSA | 119.39 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 509.37 |
| LogP ≤ 5 | 3.66 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[4-[4-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]pyrazol-1-yl]piperidin-1-yl]-2-hydroxyethanone?
The IUPAC name of 1-[4-[4-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]pyrazol-1-yl]piperidin-1-yl]-2-hydroxyethanone (CID 11620425) is 1-[4-[4-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]pyrazol-1-yl]piperidin-1-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[4-[4-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]pyrazol-1-yl]piperidin-1-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[4-[4-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]pyrazol-1-yl]piperidin-1-yl]-2-hydroxyethanone is CC(Oc1nc(-c2cnn(C3CCN(C(=O)CO)CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 1-[4-[4-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]pyrazol-1-yl]piperidin-1-yl]-2-hydroxyethanone?
The InChIKey is NSMODUFDBCVKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2FN6O3/c1-12(19-15(23)2-3-16(25)20(19)24)34-22-21(26)27-9-17(29-22)13-8-28-31(10-13)14-4-6-30(7-5-14)18(33)11-32/h2-3,8-10,12,14,32H,4-7,11H2,1H3,(H2,26,27).
What are the key properties of 1-[4-[4-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]pyrazol-1-yl]piperidin-1-yl]-2-hydroxyethanone?
1-[4-[4-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]pyrazol-1-yl]piperidin-1-yl]-2-hydroxyethanone has a molecular weight of 509.37 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]pyrazol-1-yl]piperidin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 11620425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).