About [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]phenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone
[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]phenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone (PubChem CID 24959660) has the molecular formula C28H30Cl2FN5O3
and a molecular weight of 574.48 g/mol. Its IUPAC name is [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]phenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone.
Molecular Properties
| Compound Name | [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]phenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone |
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| PubChem CID | 24959660 |
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| Molecular Formula | C28H30Cl2FN5O3 |
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| Molecular Weight | 574.48 g/mol |
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| Exact Mass | 573.17 |
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| IUPAC Name | [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]phenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone |
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| SMILES | CC(Oc1cc(-c2ccc(C(=O)N3CCC(N4CCOCC4)CC3)cc2)nnc1N)c1c(Cl)ccc(F)c1Cl |
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| InChI | InChI=1S/C28H30Cl2FN5O3/c1-17(25-21(29)6-7-22(31)26(25)30)39-24-16-23(33-34-27(24)32)18-2-4-19(5-3-18)28(37)36-10-8-20(9-11-36)35-12-14-38-15-13-35/h2-7,16-17,20H,8-15H2,1H3,(H2,32,34) |
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| InChIKey | YJPFLWLIISFWBX-UHFFFAOYSA-N |
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| XLogP | 5.25 |
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| TPSA | 93.81 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 574.48 |
| LogP ≤ 5 | 5.25 |
| H-Bond Donors ≤ 5 | 1 |
| 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-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]phenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone?
The IUPAC name of [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]phenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone (CID 24959660) is [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]phenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone.
What is the SMILES notation for [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]phenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone?
The canonical SMILES for [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]phenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone is CC(Oc1cc(-c2ccc(C(=O)N3CCC(N4CCOCC4)CC3)cc2)nnc1N)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]phenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone?
The InChIKey is YJPFLWLIISFWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl2FN5O3/c1-17(25-21(29)6-7-22(31)26(25)30)39-24-16-23(33-34-27(24)32)18-2-4-19(5-3-18)28(37)36-10-8-20(9-11-36)35-12-14-38-15-13-35/h2-7,16-17,20H,8-15H2,1H3,(H2,32,34).
What are the key properties of [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]phenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone?
[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]phenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone has a molecular weight of 574.48 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyridazin-3-yl]phenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 24959660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).