About 2-[4-[4-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]pyrazol-1-yl]piperidin-1-yl]propan-1-ol
2-[4-[4-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]pyrazol-1-yl]piperidin-1-yl]propan-1-ol (PubChem CID 58659125) has the molecular formula C23H27Cl2FN6O2
and a molecular weight of 509.41 g/mol. Its IUPAC name is 2-[4-[4-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]pyrazol-1-yl]piperidin-1-yl]propan-1-ol.
Molecular Properties
| Compound Name | 2-[4-[4-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]pyrazol-1-yl]piperidin-1-yl]propan-1-ol |
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| PubChem CID | 58659125 |
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| Molecular Formula | C23H27Cl2FN6O2 |
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| Molecular Weight | 509.41 g/mol |
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| Exact Mass | 508.16 |
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| IUPAC Name | 2-[4-[4-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]pyrazol-1-yl]piperidin-1-yl]propan-1-ol |
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| SMILES | CC(Oc1nc(-c2cnn(C3CCN(C(C)CO)CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl |
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| InChI | InChI=1S/C23H27Cl2FN6O2/c1-13(12-33)31-7-5-16(6-8-31)32-11-15(9-29-32)19-10-28-22(27)23(30-19)34-14(2)20-17(24)3-4-18(26)21(20)25/h3-4,9-11,13-14,16,33H,5-8,12H2,1-2H3,(H2,27,28) |
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| InChIKey | JTFXKMCXXVZYMT-UHFFFAOYSA-N |
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| XLogP | 4.53 |
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| TPSA | 102.32 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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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 | 509.41 |
| LogP ≤ 5 | 4.53 |
| 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 2-[4-[4-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]pyrazol-1-yl]piperidin-1-yl]propan-1-ol?
The IUPAC name of 2-[4-[4-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]pyrazol-1-yl]piperidin-1-yl]propan-1-ol (CID 58659125) is 2-[4-[4-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]pyrazol-1-yl]piperidin-1-yl]propan-1-ol.
What is the SMILES notation for 2-[4-[4-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]pyrazol-1-yl]piperidin-1-yl]propan-1-ol?
The canonical SMILES for 2-[4-[4-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]pyrazol-1-yl]piperidin-1-yl]propan-1-ol is CC(Oc1nc(-c2cnn(C3CCN(C(C)CO)CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 2-[4-[4-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]pyrazol-1-yl]piperidin-1-yl]propan-1-ol?
The InChIKey is JTFXKMCXXVZYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2FN6O2/c1-13(12-33)31-7-5-16(6-8-31)32-11-15(9-29-32)19-10-28-22(27)23(30-19)34-14(2)20-17(24)3-4-18(26)21(20)25/h3-4,9-11,13-14,16,33H,5-8,12H2,1-2H3,(H2,27,28).
What are the key properties of 2-[4-[4-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]pyrazol-1-yl]piperidin-1-yl]propan-1-ol?
2-[4-[4-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]pyrazol-1-yl]piperidin-1-yl]propan-1-ol has a molecular weight of 509.41 g/mol, XLogP of 4.53, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[5-amino-6-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-yl]pyrazol-1-yl]piperidin-1-yl]propan-1-ol is sourced from PubChem (CID 58659125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).