About 3-[(4-methylcyclohexanecarbonyl)-[4-[(6-oxo-1H-pyridazin-3-yl)oxy]cyclohexyl]amino]-5-[2-[1-(trifluoromethyl)cyclobutyl]ethynyl]thiophene-2-carboxylic acid
3-[(4-methylcyclohexanecarbonyl)-[4-[(6-oxo-1H-pyridazin-3-yl)oxy]cyclohexyl]amino]-5-[2-[1-(trifluoromethyl)cyclobutyl]ethynyl]thiophene-2-carboxylic acid (PubChem CID 58114124) has the molecular formula C30H34F3N3O5S
and a molecular weight of 605.68 g/mol. Its IUPAC name is 3-[(4-methylcyclohexanecarbonyl)-[4-[(6-oxo-1H-pyridazin-3-yl)oxy]cyclohexyl]amino]-5-[2-[1-(trifluoromethyl)cyclobutyl]ethynyl]thiophene-2-carboxylic acid.
Molecular Properties
| Compound Name | 3-[(4-methylcyclohexanecarbonyl)-[4-[(6-oxo-1H-pyridazin-3-yl)oxy]cyclohexyl]amino]-5-[2-[1-(trifluoromethyl)cyclobutyl]ethynyl]thiophene-2-carboxylic acid |
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| PubChem CID | 58114124 |
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| Molecular Formula | C30H34F3N3O5S |
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| Molecular Weight | 605.68 g/mol |
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| Exact Mass | 605.22 |
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| IUPAC Name | 3-[(4-methylcyclohexanecarbonyl)-[4-[(6-oxo-1H-pyridazin-3-yl)oxy]cyclohexyl]amino]-5-[2-[1-(trifluoromethyl)cyclobutyl]ethynyl]thiophene-2-carboxylic acid |
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| SMILES | CC1CCC(C(=O)N(c2cc(C#CC3(C(F)(F)F)CCC3)sc2C(=O)O)C2CCC(Oc3ccc(=O)[nH]n3)CC2)CC1 |
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| InChI | InChI=1S/C30H34F3N3O5S/c1-18-3-5-19(6-4-18)27(38)36(20-7-9-21(10-8-20)41-25-12-11-24(37)34-35-25)23-17-22(42-26(23)28(39)40)13-16-29(14-2-15-29)30(31,32)33/h11-12,17-21H,2-10,14-15H2,1H3,(H,34,37)(H,39,40) |
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| InChIKey | COACHVJQVZURCG-UHFFFAOYSA-N |
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| XLogP | 6.16 |
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| TPSA | 112.59 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 605.68 |
| LogP ≤ 5 | 6.16 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Analyze 3-[(4-methylcyclohexanecarbonyl)-[4-[(6-oxo-1H-pyridazin-3-yl)oxy]cyclohexyl]amino]-5-[2-[1-(trifluoromethyl)cyclobutyl]ethynyl]thiophene-2-carboxylic acid with MolForge
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Frequently Asked Questions
What is the IUPAC name of 3-[(4-methylcyclohexanecarbonyl)-[4-[(6-oxo-1H-pyridazin-3-yl)oxy]cyclohexyl]amino]-5-[2-[1-(trifluoromethyl)cyclobutyl]ethynyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(4-methylcyclohexanecarbonyl)-[4-[(6-oxo-1H-pyridazin-3-yl)oxy]cyclohexyl]amino]-5-[2-[1-(trifluoromethyl)cyclobutyl]ethynyl]thiophene-2-carboxylic acid (CID 58114124) is 3-[(4-methylcyclohexanecarbonyl)-[4-[(6-oxo-1H-pyridazin-3-yl)oxy]cyclohexyl]amino]-5-[2-[1-(trifluoromethyl)cyclobutyl]ethynyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(4-methylcyclohexanecarbonyl)-[4-[(6-oxo-1H-pyridazin-3-yl)oxy]cyclohexyl]amino]-5-[2-[1-(trifluoromethyl)cyclobutyl]ethynyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(4-methylcyclohexanecarbonyl)-[4-[(6-oxo-1H-pyridazin-3-yl)oxy]cyclohexyl]amino]-5-[2-[1-(trifluoromethyl)cyclobutyl]ethynyl]thiophene-2-carboxylic acid is CC1CCC(C(=O)N(c2cc(C#CC3(C(F)(F)F)CCC3)sc2C(=O)O)C2CCC(Oc3ccc(=O)[nH]n3)CC2)CC1.
What is the InChIKey of 3-[(4-methylcyclohexanecarbonyl)-[4-[(6-oxo-1H-pyridazin-3-yl)oxy]cyclohexyl]amino]-5-[2-[1-(trifluoromethyl)cyclobutyl]ethynyl]thiophene-2-carboxylic acid?
The InChIKey is COACHVJQVZURCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F3N3O5S/c1-18-3-5-19(6-4-18)27(38)36(20-7-9-21(10-8-20)41-25-12-11-24(37)34-35-25)23-17-22(42-26(23)28(39)40)13-16-29(14-2-15-29)30(31,32)33/h11-12,17-21H,2-10,14-15H2,1H3,(H,34,37)(H,39,40).
What are the key properties of 3-[(4-methylcyclohexanecarbonyl)-[4-[(6-oxo-1H-pyridazin-3-yl)oxy]cyclohexyl]amino]-5-[2-[1-(trifluoromethyl)cyclobutyl]ethynyl]thiophene-2-carboxylic acid?
3-[(4-methylcyclohexanecarbonyl)-[4-[(6-oxo-1H-pyridazin-3-yl)oxy]cyclohexyl]amino]-5-[2-[1-(trifluoromethyl)cyclobutyl]ethynyl]thiophene-2-carboxylic acid has a molecular weight of 605.68 g/mol, XLogP of 6.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylcyclohexanecarbonyl)-[4-[(6-oxo-1H-pyridazin-3-yl)oxy]cyclohexyl]amino]-5-[2-[1-(trifluoromethyl)cyclobutyl]ethynyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 58114124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).