About methyl 3-amino-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(2,2-difluoropropanoylamino)-5-(5-methyl-2-pyridinyl)benzoate
methyl 3-amino-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(2,2-difluoropropanoylamino)-5-(5-methyl-2-pyridinyl)benzoate (PubChem CID 68730953) has the molecular formula C31H30F2N4O5
and a molecular weight of 576.60 g/mol. Its IUPAC name is methyl 3-amino-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(2,2-difluoropropanoylamino)-5-(5-methyl-2-pyridinyl)benzoate.
Molecular Properties
| Compound Name | methyl 3-amino-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(2,2-difluoropropanoylamino)-5-(5-methyl-2-pyridinyl)benzoate |
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| PubChem CID | 68730953 |
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| Molecular Formula | C31H30F2N4O5 |
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| Molecular Weight | 576.60 g/mol |
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| Exact Mass | 576.22 |
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| IUPAC Name | methyl 3-amino-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(2,2-difluoropropanoylamino)-5-(5-methyl-2-pyridinyl)benzoate |
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| SMILES | COC(=O)c1cc(N)cc(-c2ccc(C)cn2)c1.COC(=O)c1cc(NC(=O)C(C)(F)F)cc(-c2ccc(C)cn2)c1 |
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| InChI | InChI=1S/C17H16F2N2O3.C14H14N2O2/c1-10-4-5-14(20-9-10)11-6-12(15(22)24-3)8-13(7-11)21-16(23)17(2,18)19;1-9-3-4-13(16-8-9)10-5-11(14(17)18-2)7-12(15)6-10/h4-9H,1-3H3,(H,21,23);3-8H,15H2,1-2H3 |
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| InChIKey | WSEOIMZQECIIHH-UHFFFAOYSA-N |
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| XLogP | 5.86 |
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| TPSA | 133.50 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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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 | 576.60 |
| LogP ≤ 5 | 5.86 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl 3-amino-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(2,2-difluoropropanoylamino)-5-(5-methyl-2-pyridinyl)benzoate?
The IUPAC name of methyl 3-amino-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(2,2-difluoropropanoylamino)-5-(5-methyl-2-pyridinyl)benzoate (CID 68730953) is methyl 3-amino-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(2,2-difluoropropanoylamino)-5-(5-methyl-2-pyridinyl)benzoate.
What is the SMILES notation for methyl 3-amino-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(2,2-difluoropropanoylamino)-5-(5-methyl-2-pyridinyl)benzoate?
The canonical SMILES for methyl 3-amino-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(2,2-difluoropropanoylamino)-5-(5-methyl-2-pyridinyl)benzoate is COC(=O)c1cc(N)cc(-c2ccc(C)cn2)c1.COC(=O)c1cc(NC(=O)C(C)(F)F)cc(-c2ccc(C)cn2)c1.
What is the InChIKey of methyl 3-amino-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(2,2-difluoropropanoylamino)-5-(5-methyl-2-pyridinyl)benzoate?
The InChIKey is WSEOIMZQECIIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N2O3.C14H14N2O2/c1-10-4-5-14(20-9-10)11-6-12(15(22)24-3)8-13(7-11)21-16(23)17(2,18)19;1-9-3-4-13(16-8-9)10-5-11(14(17)18-2)7-12(15)6-10/h4-9H,1-3H3,(H,21,23);3-8H,15H2,1-2H3.
What are the key properties of methyl 3-amino-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(2,2-difluoropropanoylamino)-5-(5-methyl-2-pyridinyl)benzoate?
methyl 3-amino-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(2,2-difluoropropanoylamino)-5-(5-methyl-2-pyridinyl)benzoate has a molecular weight of 576.60 g/mol, XLogP of 5.86, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-(5-methyl-2-pyridinyl)benzoate;methyl 3-(2,2-difluoropropanoylamino)-5-(5-methyl-2-pyridinyl)benzoate is sourced from PubChem (CID 68730953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).