About 4-[5-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-4-methoxy-2-pyridinyl]piperazin-2-one
4-[5-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-4-methoxy-2-pyridinyl]piperazin-2-one (PubChem CID 90326947) has the molecular formula C23H22Cl2FN5O3
and a molecular weight of 506.37 g/mol. Its IUPAC name is 4-[5-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-4-methoxy-2-pyridinyl]piperazin-2-one.
Molecular Properties
| Compound Name | 4-[5-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-4-methoxy-2-pyridinyl]piperazin-2-one |
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| PubChem CID | 90326947 |
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| Molecular Formula | C23H22Cl2FN5O3 |
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| Molecular Weight | 506.37 g/mol |
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| Exact Mass | 505.11 |
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| IUPAC Name | 4-[5-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-4-methoxy-2-pyridinyl]piperazin-2-one |
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| SMILES | COc1cc(N2CCNC(=O)C2)ncc1-c1cnc(N)c(O[C@H](C)c2c(Cl)ccc(F)c2Cl)c1 |
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| InChI | InChI=1S/C23H22Cl2FN5O3/c1-12(21-15(24)3-4-16(26)22(21)25)34-18-7-13(9-30-23(18)27)14-10-29-19(8-17(14)33-2)31-6-5-28-20(32)11-31/h3-4,7-10,12H,5-6,11H2,1-2H3,(H2,27,30)(H,28,32)/t12-/m1/s1 |
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| InChIKey | KEESTYCRVMHKPH-GFCCVEGCSA-N |
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| XLogP | 4.26 |
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| TPSA | 102.60 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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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 | 506.37 |
| LogP ≤ 5 | 4.26 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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 4-[5-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-4-methoxy-2-pyridinyl]piperazin-2-one?
The IUPAC name of 4-[5-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-4-methoxy-2-pyridinyl]piperazin-2-one (CID 90326947) is 4-[5-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-4-methoxy-2-pyridinyl]piperazin-2-one.
What is the SMILES notation for 4-[5-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-4-methoxy-2-pyridinyl]piperazin-2-one?
The canonical SMILES for 4-[5-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-4-methoxy-2-pyridinyl]piperazin-2-one is COc1cc(N2CCNC(=O)C2)ncc1-c1cnc(N)c(O[C@H](C)c2c(Cl)ccc(F)c2Cl)c1.
What is the InChIKey of 4-[5-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-4-methoxy-2-pyridinyl]piperazin-2-one?
The InChIKey is KEESTYCRVMHKPH-GFCCVEGCSA-N. The full InChI is InChI=1S/C23H22Cl2FN5O3/c1-12(21-15(24)3-4-16(26)22(21)25)34-18-7-13(9-30-23(18)27)14-10-29-19(8-17(14)33-2)31-6-5-28-20(32)11-31/h3-4,7-10,12H,5-6,11H2,1-2H3,(H2,27,30)(H,28,32)/t12-/m1/s1.
What are the key properties of 4-[5-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-4-methoxy-2-pyridinyl]piperazin-2-one?
4-[5-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-4-methoxy-2-pyridinyl]piperazin-2-one has a molecular weight of 506.37 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-4-methoxy-2-pyridinyl]piperazin-2-one is sourced from PubChem (CID 90326947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).