About 2-[6-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]pyridazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol
2-[6-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]pyridazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol (PubChem CID 166586448) has the molecular formula C24H24FN5O2
and a molecular weight of 433.49 g/mol. Its IUPAC name is 2-[6-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]pyridazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol.
Molecular Properties
| Compound Name | 2-[6-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]pyridazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol |
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| PubChem CID | 166586448 |
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| Molecular Formula | C24H24FN5O2 |
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| Molecular Weight | 433.49 g/mol |
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| Exact Mass | 433.19 |
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| IUPAC Name | 2-[6-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]pyridazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol |
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| SMILES | COc1cc(-c2ccc(-c3ccc(N(C)[C@@H]4CC5C=CC(N5)[C@@H]4F)nn3)c(O)c2)ccn1 |
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| InChI | InChI=1S/C24H24FN5O2/c1-30(20-13-16-4-6-19(27-16)24(20)25)22-8-7-18(28-29-22)17-5-3-14(11-21(17)31)15-9-10-26-23(12-15)32-2/h3-12,16,19-20,24,27,31H,13H2,1-2H3/t16?,19?,20-,24+/m1/s1 |
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| InChIKey | JDRLUVXZRWFNNI-XAKCMAHPSA-N |
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| XLogP | 3.36 |
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| TPSA | 83.40 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 433.49 |
| LogP ≤ 5 | 3.36 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Analyze 2-[6-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]pyridazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-[6-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]pyridazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol?
The IUPAC name of 2-[6-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]pyridazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol (CID 166586448) is 2-[6-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]pyridazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol.
What is the SMILES notation for 2-[6-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]pyridazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol?
The canonical SMILES for 2-[6-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]pyridazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol is COc1cc(-c2ccc(-c3ccc(N(C)[C@@H]4CC5C=CC(N5)[C@@H]4F)nn3)c(O)c2)ccn1.
What is the InChIKey of 2-[6-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]pyridazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol?
The InChIKey is JDRLUVXZRWFNNI-XAKCMAHPSA-N. The full InChI is InChI=1S/C24H24FN5O2/c1-30(20-13-16-4-6-19(27-16)24(20)25)22-8-7-18(28-29-22)17-5-3-14(11-21(17)31)15-9-10-26-23(12-15)32-2/h3-12,16,19-20,24,27,31H,13H2,1-2H3/t16?,19?,20-,24+/m1/s1.
What are the key properties of 2-[6-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]pyridazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol?
2-[6-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]pyridazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol has a molecular weight of 433.49 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]pyridazin-3-yl]-5-(2-methoxy-4-pyridinyl)phenol is sourced from PubChem (CID 166586448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).