About 2-(3-chloro-5-methoxyanilino)-N-(2-methylbut-3-yn-2-yl)pyridine-3-carboxamide;2-(3-chloro-5-methoxyanilino)pyridine-3-carboxylic acid
2-(3-chloro-5-methoxyanilino)-N-(2-methylbut-3-yn-2-yl)pyridine-3-carboxamide;2-(3-chloro-5-methoxyanilino)pyridine-3-carboxylic acid (PubChem CID 90095947) has the molecular formula C31H29Cl2N5O5
and a molecular weight of 622.51 g/mol. Its IUPAC name is 2-(3-chloro-5-methoxyanilino)-N-(2-methylbut-3-yn-2-yl)pyridine-3-carboxamide;2-(3-chloro-5-methoxyanilino)pyridine-3-carboxylic acid.
Molecular Properties
| Compound Name | 2-(3-chloro-5-methoxyanilino)-N-(2-methylbut-3-yn-2-yl)pyridine-3-carboxamide;2-(3-chloro-5-methoxyanilino)pyridine-3-carboxylic acid |
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| PubChem CID | 90095947 |
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| Molecular Formula | C31H29Cl2N5O5 |
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| Molecular Weight | 622.51 g/mol |
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| Exact Mass | 621.15 |
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| IUPAC Name | 2-(3-chloro-5-methoxyanilino)-N-(2-methylbut-3-yn-2-yl)pyridine-3-carboxamide;2-(3-chloro-5-methoxyanilino)pyridine-3-carboxylic acid |
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| SMILES | C#CC(C)(C)NC(=O)c1cccnc1Nc1cc(Cl)cc(OC)c1.COc1cc(Cl)cc(Nc2ncccc2C(=O)O)c1 |
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| InChI | InChI=1S/C18H18ClN3O2.C13H11ClN2O3/c1-5-18(2,3)22-17(23)15-7-6-8-20-16(15)21-13-9-12(19)10-14(11-13)24-4;1-19-10-6-8(14)5-9(7-10)16-12-11(13(17)18)3-2-4-15-12/h1,6-11H,2-4H3,(H,20,21)(H,22,23);2-7H,1H3,(H,15,16)(H,17,18) |
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| InChIKey | UNBJARQQOYSHDO-UHFFFAOYSA-N |
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| XLogP | 6.81 |
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| TPSA | 134.70 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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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 | 622.51 |
| LogP ≤ 5 | 6.81 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-(3-chloro-5-methoxyanilino)-N-(2-methylbut-3-yn-2-yl)pyridine-3-carboxamide;2-(3-chloro-5-methoxyanilino)pyridine-3-carboxylic acid?
The IUPAC name of 2-(3-chloro-5-methoxyanilino)-N-(2-methylbut-3-yn-2-yl)pyridine-3-carboxamide;2-(3-chloro-5-methoxyanilino)pyridine-3-carboxylic acid (CID 90095947) is 2-(3-chloro-5-methoxyanilino)-N-(2-methylbut-3-yn-2-yl)pyridine-3-carboxamide;2-(3-chloro-5-methoxyanilino)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(3-chloro-5-methoxyanilino)-N-(2-methylbut-3-yn-2-yl)pyridine-3-carboxamide;2-(3-chloro-5-methoxyanilino)pyridine-3-carboxylic acid?
The canonical SMILES for 2-(3-chloro-5-methoxyanilino)-N-(2-methylbut-3-yn-2-yl)pyridine-3-carboxamide;2-(3-chloro-5-methoxyanilino)pyridine-3-carboxylic acid is C#CC(C)(C)NC(=O)c1cccnc1Nc1cc(Cl)cc(OC)c1.COc1cc(Cl)cc(Nc2ncccc2C(=O)O)c1.
What is the InChIKey of 2-(3-chloro-5-methoxyanilino)-N-(2-methylbut-3-yn-2-yl)pyridine-3-carboxamide;2-(3-chloro-5-methoxyanilino)pyridine-3-carboxylic acid?
The InChIKey is UNBJARQQOYSHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O2.C13H11ClN2O3/c1-5-18(2,3)22-17(23)15-7-6-8-20-16(15)21-13-9-12(19)10-14(11-13)24-4;1-19-10-6-8(14)5-9(7-10)16-12-11(13(17)18)3-2-4-15-12/h1,6-11H,2-4H3,(H,20,21)(H,22,23);2-7H,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-(3-chloro-5-methoxyanilino)-N-(2-methylbut-3-yn-2-yl)pyridine-3-carboxamide;2-(3-chloro-5-methoxyanilino)pyridine-3-carboxylic acid?
2-(3-chloro-5-methoxyanilino)-N-(2-methylbut-3-yn-2-yl)pyridine-3-carboxamide;2-(3-chloro-5-methoxyanilino)pyridine-3-carboxylic acid has a molecular weight of 622.51 g/mol, XLogP of 6.81, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-5-methoxyanilino)-N-(2-methylbut-3-yn-2-yl)pyridine-3-carboxamide;2-(3-chloro-5-methoxyanilino)pyridine-3-carboxylic acid is sourced from PubChem (CID 90095947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).