About (E)-2-[(3R,4S)-3-fluoro-4-[5-(2-methoxyphenyl)pyridazin-3-yl]oxypiperidine-1-carbonyl]-4-methylpent-2-enenitrile
(E)-2-[(3R,4S)-3-fluoro-4-[5-(2-methoxyphenyl)pyridazin-3-yl]oxypiperidine-1-carbonyl]-4-methylpent-2-enenitrile (PubChem CID 153069631) has the molecular formula C23H25FN4O3
and a molecular weight of 424.48 g/mol. Its IUPAC name is (E)-2-[(3R,4S)-3-fluoro-4-[5-(2-methoxyphenyl)pyridazin-3-yl]oxypiperidine-1-carbonyl]-4-methylpent-2-enenitrile.
Molecular Properties
| Compound Name | (E)-2-[(3R,4S)-3-fluoro-4-[5-(2-methoxyphenyl)pyridazin-3-yl]oxypiperidine-1-carbonyl]-4-methylpent-2-enenitrile |
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| PubChem CID | 153069631 |
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| Molecular Formula | C23H25FN4O3 |
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| Molecular Weight | 424.48 g/mol |
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| Exact Mass | 424.19 |
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| IUPAC Name | (E)-2-[(3R,4S)-3-fluoro-4-[5-(2-methoxyphenyl)pyridazin-3-yl]oxypiperidine-1-carbonyl]-4-methylpent-2-enenitrile |
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| SMILES | COc1ccccc1-c1cnnc(O[C@H]2CCN(C(=O)/C(C#N)=C/C(C)C)C[C@H]2F)c1 |
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| InChI | InChI=1S/C23H25FN4O3/c1-15(2)10-16(12-25)23(29)28-9-8-21(19(24)14-28)31-22-11-17(13-26-27-22)18-6-4-5-7-20(18)30-3/h4-7,10-11,13,15,19,21H,8-9,14H2,1-3H3/b16-10+/t19-,21+/m1/s1 |
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| InChIKey | VLBZVTQESVFKJI-OGNTWVNXSA-N |
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| XLogP | 3.58 |
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| TPSA | 88.34 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 31 |
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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 | 424.48 |
| LogP ≤ 5 | 3.58 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-2-[(3R,4S)-3-fluoro-4-[5-(2-methoxyphenyl)pyridazin-3-yl]oxypiperidine-1-carbonyl]-4-methylpent-2-enenitrile?
The IUPAC name of (E)-2-[(3R,4S)-3-fluoro-4-[5-(2-methoxyphenyl)pyridazin-3-yl]oxypiperidine-1-carbonyl]-4-methylpent-2-enenitrile (CID 153069631) is (E)-2-[(3R,4S)-3-fluoro-4-[5-(2-methoxyphenyl)pyridazin-3-yl]oxypiperidine-1-carbonyl]-4-methylpent-2-enenitrile.
What is the SMILES notation for (E)-2-[(3R,4S)-3-fluoro-4-[5-(2-methoxyphenyl)pyridazin-3-yl]oxypiperidine-1-carbonyl]-4-methylpent-2-enenitrile?
The canonical SMILES for (E)-2-[(3R,4S)-3-fluoro-4-[5-(2-methoxyphenyl)pyridazin-3-yl]oxypiperidine-1-carbonyl]-4-methylpent-2-enenitrile is COc1ccccc1-c1cnnc(O[C@H]2CCN(C(=O)/C(C#N)=C/C(C)C)C[C@H]2F)c1.
What is the InChIKey of (E)-2-[(3R,4S)-3-fluoro-4-[5-(2-methoxyphenyl)pyridazin-3-yl]oxypiperidine-1-carbonyl]-4-methylpent-2-enenitrile?
The InChIKey is VLBZVTQESVFKJI-OGNTWVNXSA-N. The full InChI is InChI=1S/C23H25FN4O3/c1-15(2)10-16(12-25)23(29)28-9-8-21(19(24)14-28)31-22-11-17(13-26-27-22)18-6-4-5-7-20(18)30-3/h4-7,10-11,13,15,19,21H,8-9,14H2,1-3H3/b16-10+/t19-,21+/m1/s1.
What are the key properties of (E)-2-[(3R,4S)-3-fluoro-4-[5-(2-methoxyphenyl)pyridazin-3-yl]oxypiperidine-1-carbonyl]-4-methylpent-2-enenitrile?
(E)-2-[(3R,4S)-3-fluoro-4-[5-(2-methoxyphenyl)pyridazin-3-yl]oxypiperidine-1-carbonyl]-4-methylpent-2-enenitrile has a molecular weight of 424.48 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(3R,4S)-3-fluoro-4-[5-(2-methoxyphenyl)pyridazin-3-yl]oxypiperidine-1-carbonyl]-4-methylpent-2-enenitrile is sourced from PubChem (CID 153069631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).