About butyl 6-[4-[6-(3-cyano-4-fluorophenyl)-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate
butyl 6-[4-[6-(3-cyano-4-fluorophenyl)-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 59191507) has the molecular formula C28H28F4N6O2
and a molecular weight of 556.56 g/mol. Its IUPAC name is butyl 6-[4-[6-(3-cyano-4-fluorophenyl)-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate.
Molecular Properties
| Compound Name | butyl 6-[4-[6-(3-cyano-4-fluorophenyl)-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate |
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| PubChem CID | 59191507 |
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| Molecular Formula | C28H28F4N6O2 |
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| Molecular Weight | 556.56 g/mol |
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| Exact Mass | 556.22 |
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| IUPAC Name | butyl 6-[4-[6-(3-cyano-4-fluorophenyl)-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate |
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| SMILES | CCCCOC(=O)c1cnc(N2CCN(c3nnc(-c4ccc(F)c(C#N)c4)c(C)c3C)CC2)cc1C(F)(F)F |
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| InChI | InChI=1S/C28H28F4N6O2/c1-4-5-12-40-27(39)21-16-34-24(14-22(21)28(30,31)32)37-8-10-38(11-9-37)26-18(3)17(2)25(35-36-26)19-6-7-23(29)20(13-19)15-33/h6-7,13-14,16H,4-5,8-12H2,1-3H3 |
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| InChIKey | NHOHZWDIZNEPTA-UHFFFAOYSA-N |
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| XLogP | 5.47 |
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| TPSA | 95.24 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 556.56 |
| LogP ≤ 5 | 5.47 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of butyl 6-[4-[6-(3-cyano-4-fluorophenyl)-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of butyl 6-[4-[6-(3-cyano-4-fluorophenyl)-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate (CID 59191507) is butyl 6-[4-[6-(3-cyano-4-fluorophenyl)-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for butyl 6-[4-[6-(3-cyano-4-fluorophenyl)-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for butyl 6-[4-[6-(3-cyano-4-fluorophenyl)-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate is CCCCOC(=O)c1cnc(N2CCN(c3nnc(-c4ccc(F)c(C#N)c4)c(C)c3C)CC2)cc1C(F)(F)F.
What is the InChIKey of butyl 6-[4-[6-(3-cyano-4-fluorophenyl)-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is NHOHZWDIZNEPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F4N6O2/c1-4-5-12-40-27(39)21-16-34-24(14-22(21)28(30,31)32)37-8-10-38(11-9-37)26-18(3)17(2)25(35-36-26)19-6-7-23(29)20(13-19)15-33/h6-7,13-14,16H,4-5,8-12H2,1-3H3.
What are the key properties of butyl 6-[4-[6-(3-cyano-4-fluorophenyl)-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate?
butyl 6-[4-[6-(3-cyano-4-fluorophenyl)-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 556.56 g/mol, XLogP of 5.47, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 6-[4-[6-(3-cyano-4-fluorophenyl)-4,5-dimethylpyridazin-3-yl]piperazin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 59191507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).