About butane;2-[5-but-1-en-2-yl-6-[2-(3-fluorophenyl)ethylamino]-2-pyridinyl]benzonitrile;heptane;2-methylprop-1-ene
butane;2-[5-but-1-en-2-yl-6-[2-(3-fluorophenyl)ethylamino]-2-pyridinyl]benzonitrile;heptane;2-methylprop-1-ene (PubChem CID 143621447) has the molecular formula C39H56FN3
and a molecular weight of 585.90 g/mol. Its IUPAC name is butane;2-[5-but-1-en-2-yl-6-[2-(3-fluorophenyl)ethylamino]-2-pyridinyl]benzonitrile;heptane;2-methylprop-1-ene.
Molecular Properties
| Compound Name | butane;2-[5-but-1-en-2-yl-6-[2-(3-fluorophenyl)ethylamino]-2-pyridinyl]benzonitrile;heptane;2-methylprop-1-ene |
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| PubChem CID | 143621447 |
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| Molecular Formula | C39H56FN3 |
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| Molecular Weight | 585.90 g/mol |
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| Exact Mass | 585.45 |
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| IUPAC Name | butane;2-[5-but-1-en-2-yl-6-[2-(3-fluorophenyl)ethylamino]-2-pyridinyl]benzonitrile;heptane;2-methylprop-1-ene |
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| SMILES | C=C(C)C.C=C(CC)c1ccc(-c2ccccc2C#N)nc1NCCc1cccc(F)c1.CCCC.CCCCCCC |
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| InChI | InChI=1S/C24H22FN3.C7H16.C4H8.C4H10/c1-3-17(2)21-11-12-23(22-10-5-4-8-19(22)16-26)28-24(21)27-14-13-18-7-6-9-20(25)15-18;1-3-5-7-6-4-2;1-4(2)3;1-3-4-2/h4-12,15H,2-3,13-14H2,1H3,(H,27,28);3-7H2,1-2H3;1H2,2-3H3;3-4H2,1-2H3 |
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| InChIKey | MALHBWFAECBUAN-UHFFFAOYSA-N |
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| XLogP | 12.20 |
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| TPSA | 48.71 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 585.90 |
| LogP ≤ 5 | 12.20 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of butane;2-[5-but-1-en-2-yl-6-[2-(3-fluorophenyl)ethylamino]-2-pyridinyl]benzonitrile;heptane;2-methylprop-1-ene?
The IUPAC name of butane;2-[5-but-1-en-2-yl-6-[2-(3-fluorophenyl)ethylamino]-2-pyridinyl]benzonitrile;heptane;2-methylprop-1-ene (CID 143621447) is butane;2-[5-but-1-en-2-yl-6-[2-(3-fluorophenyl)ethylamino]-2-pyridinyl]benzonitrile;heptane;2-methylprop-1-ene.
What is the SMILES notation for butane;2-[5-but-1-en-2-yl-6-[2-(3-fluorophenyl)ethylamino]-2-pyridinyl]benzonitrile;heptane;2-methylprop-1-ene?
The canonical SMILES for butane;2-[5-but-1-en-2-yl-6-[2-(3-fluorophenyl)ethylamino]-2-pyridinyl]benzonitrile;heptane;2-methylprop-1-ene is C=C(C)C.C=C(CC)c1ccc(-c2ccccc2C#N)nc1NCCc1cccc(F)c1.CCCC.CCCCCCC.
What is the InChIKey of butane;2-[5-but-1-en-2-yl-6-[2-(3-fluorophenyl)ethylamino]-2-pyridinyl]benzonitrile;heptane;2-methylprop-1-ene?
The InChIKey is MALHBWFAECBUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3.C7H16.C4H8.C4H10/c1-3-17(2)21-11-12-23(22-10-5-4-8-19(22)16-26)28-24(21)27-14-13-18-7-6-9-20(25)15-18;1-3-5-7-6-4-2;1-4(2)3;1-3-4-2/h4-12,15H,2-3,13-14H2,1H3,(H,27,28);3-7H2,1-2H3;1H2,2-3H3;3-4H2,1-2H3.
What are the key properties of butane;2-[5-but-1-en-2-yl-6-[2-(3-fluorophenyl)ethylamino]-2-pyridinyl]benzonitrile;heptane;2-methylprop-1-ene?
butane;2-[5-but-1-en-2-yl-6-[2-(3-fluorophenyl)ethylamino]-2-pyridinyl]benzonitrile;heptane;2-methylprop-1-ene has a molecular weight of 585.90 g/mol, XLogP of 12.20, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane;2-[5-but-1-en-2-yl-6-[2-(3-fluorophenyl)ethylamino]-2-pyridinyl]benzonitrile;heptane;2-methylprop-1-ene is sourced from PubChem (CID 143621447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).