About 5-[1-(1-aminopiperidin-4-yl)pyrazol-4-yl]-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-amine;ethane
5-[1-(1-aminopiperidin-4-yl)pyrazol-4-yl]-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-amine;ethane (PubChem CID 143190168) has the molecular formula C22H28Cl2FN7O
and a molecular weight of 496.42 g/mol. Its IUPAC name is 5-[1-(1-aminopiperidin-4-yl)pyrazol-4-yl]-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-amine;ethane.
Molecular Properties
| Compound Name | 5-[1-(1-aminopiperidin-4-yl)pyrazol-4-yl]-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-amine;ethane |
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| PubChem CID | 143190168 |
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| Molecular Formula | C22H28Cl2FN7O |
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| Molecular Weight | 496.42 g/mol |
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| Exact Mass | 495.17 |
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| IUPAC Name | 5-[1-(1-aminopiperidin-4-yl)pyrazol-4-yl]-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-amine;ethane |
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| SMILES | CC.C[C@@H](Oc1nc(-c2cnn(C3CCN(N)CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl |
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| InChI | InChI=1S/C20H22Cl2FN7O.C2H6/c1-11(17-14(21)2-3-15(23)18(17)22)31-20-19(24)26-9-16(28-20)12-8-27-30(10-12)13-4-6-29(25)7-5-13;1-2/h2-3,8-11,13H,4-7,25H2,1H3,(H2,24,26);1-2H3/t11-;/m1./s1 |
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| InChIKey | KTLUHJYMHGJXFF-RFVHGSKJSA-N |
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| XLogP | 5.05 |
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| TPSA | 108.11 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 496.42 |
| LogP ≤ 5 | 5.05 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-[1-(1-aminopiperidin-4-yl)pyrazol-4-yl]-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-amine;ethane?
The IUPAC name of 5-[1-(1-aminopiperidin-4-yl)pyrazol-4-yl]-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-amine;ethane (CID 143190168) is 5-[1-(1-aminopiperidin-4-yl)pyrazol-4-yl]-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-amine;ethane.
What is the SMILES notation for 5-[1-(1-aminopiperidin-4-yl)pyrazol-4-yl]-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-amine;ethane?
The canonical SMILES for 5-[1-(1-aminopiperidin-4-yl)pyrazol-4-yl]-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-amine;ethane is CC.C[C@@H](Oc1nc(-c2cnn(C3CCN(N)CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 5-[1-(1-aminopiperidin-4-yl)pyrazol-4-yl]-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-amine;ethane?
The InChIKey is KTLUHJYMHGJXFF-RFVHGSKJSA-N. The full InChI is InChI=1S/C20H22Cl2FN7O.C2H6/c1-11(17-14(21)2-3-15(23)18(17)22)31-20-19(24)26-9-16(28-20)12-8-27-30(10-12)13-4-6-29(25)7-5-13;1-2/h2-3,8-11,13H,4-7,25H2,1H3,(H2,24,26);1-2H3/t11-;/m1./s1.
What are the key properties of 5-[1-(1-aminopiperidin-4-yl)pyrazol-4-yl]-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-amine;ethane?
5-[1-(1-aminopiperidin-4-yl)pyrazol-4-yl]-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-amine;ethane has a molecular weight of 496.42 g/mol, XLogP of 5.05, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(1-aminopiperidin-4-yl)pyrazol-4-yl]-3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrazin-2-amine;ethane is sourced from PubChem (CID 143190168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).