About (Z)-1-(4-acetylpiperazin-1-yl)-3-chloroprop-2-en-1-one;4-(6-chloro-2-pyridinyl)-6-fluoro-N-methylpyridine-2-carboxamide
(Z)-1-(4-acetylpiperazin-1-yl)-3-chloroprop-2-en-1-one;4-(6-chloro-2-pyridinyl)-6-fluoro-N-methylpyridine-2-carboxamide (PubChem CID 176676857) has the molecular formula C21H22Cl2FN5O3
and a molecular weight of 482.34 g/mol. Its IUPAC name is (Z)-1-(4-acetylpiperazin-1-yl)-3-chloroprop-2-en-1-one;4-(6-chloro-2-pyridinyl)-6-fluoro-N-methylpyridine-2-carboxamide.
Molecular Properties
| Compound Name | (Z)-1-(4-acetylpiperazin-1-yl)-3-chloroprop-2-en-1-one;4-(6-chloro-2-pyridinyl)-6-fluoro-N-methylpyridine-2-carboxamide |
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| PubChem CID | 176676857 |
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| Molecular Formula | C21H22Cl2FN5O3 |
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| Molecular Weight | 482.34 g/mol |
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| Exact Mass | 481.11 |
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| IUPAC Name | (Z)-1-(4-acetylpiperazin-1-yl)-3-chloroprop-2-en-1-one;4-(6-chloro-2-pyridinyl)-6-fluoro-N-methylpyridine-2-carboxamide |
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| SMILES | CC(=O)N1CCN(C(=O)/C=C\Cl)CC1.CNC(=O)c1cc(-c2cccc(Cl)n2)cc(F)n1 |
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| InChI | InChI=1S/C12H9ClFN3O.C9H13ClN2O2/c1-15-12(18)9-5-7(6-11(14)17-9)8-3-2-4-10(13)16-8;1-8(13)11-4-6-12(7-5-11)9(14)2-3-10/h2-6H,1H3,(H,15,18);2-3H,4-7H2,1H3/b;3-2- |
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| InChIKey | IRUDSKCHOFHFLD-AHNKWOMYSA-N |
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| XLogP | 2.73 |
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| TPSA | 95.50 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 3 |
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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 | 482.34 |
| LogP ≤ 5 | 2.73 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (Z)-1-(4-acetylpiperazin-1-yl)-3-chloroprop-2-en-1-one;4-(6-chloro-2-pyridinyl)-6-fluoro-N-methylpyridine-2-carboxamide?
The IUPAC name of (Z)-1-(4-acetylpiperazin-1-yl)-3-chloroprop-2-en-1-one;4-(6-chloro-2-pyridinyl)-6-fluoro-N-methylpyridine-2-carboxamide (CID 176676857) is (Z)-1-(4-acetylpiperazin-1-yl)-3-chloroprop-2-en-1-one;4-(6-chloro-2-pyridinyl)-6-fluoro-N-methylpyridine-2-carboxamide.
What is the SMILES notation for (Z)-1-(4-acetylpiperazin-1-yl)-3-chloroprop-2-en-1-one;4-(6-chloro-2-pyridinyl)-6-fluoro-N-methylpyridine-2-carboxamide?
The canonical SMILES for (Z)-1-(4-acetylpiperazin-1-yl)-3-chloroprop-2-en-1-one;4-(6-chloro-2-pyridinyl)-6-fluoro-N-methylpyridine-2-carboxamide is CC(=O)N1CCN(C(=O)/C=C\Cl)CC1.CNC(=O)c1cc(-c2cccc(Cl)n2)cc(F)n1.
What is the InChIKey of (Z)-1-(4-acetylpiperazin-1-yl)-3-chloroprop-2-en-1-one;4-(6-chloro-2-pyridinyl)-6-fluoro-N-methylpyridine-2-carboxamide?
The InChIKey is IRUDSKCHOFHFLD-AHNKWOMYSA-N. The full InChI is InChI=1S/C12H9ClFN3O.C9H13ClN2O2/c1-15-12(18)9-5-7(6-11(14)17-9)8-3-2-4-10(13)16-8;1-8(13)11-4-6-12(7-5-11)9(14)2-3-10/h2-6H,1H3,(H,15,18);2-3H,4-7H2,1H3/b;3-2-.
What are the key properties of (Z)-1-(4-acetylpiperazin-1-yl)-3-chloroprop-2-en-1-one;4-(6-chloro-2-pyridinyl)-6-fluoro-N-methylpyridine-2-carboxamide?
(Z)-1-(4-acetylpiperazin-1-yl)-3-chloroprop-2-en-1-one;4-(6-chloro-2-pyridinyl)-6-fluoro-N-methylpyridine-2-carboxamide has a molecular weight of 482.34 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(4-acetylpiperazin-1-yl)-3-chloroprop-2-en-1-one;4-(6-chloro-2-pyridinyl)-6-fluoro-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 176676857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).