About 2-(2-ethyl-4-fluoro-6-methylanilino)-3-[4-[4-[[(4-methoxy-2-pyridinyl)amino]methyl]triazol-1-yl]phenyl]propanoic acid
2-(2-ethyl-4-fluoro-6-methylanilino)-3-[4-[4-[[(4-methoxy-2-pyridinyl)amino]methyl]triazol-1-yl]phenyl]propanoic acid (PubChem CID 69011782) has the molecular formula C27H29FN6O3
and a molecular weight of 504.57 g/mol. Its IUPAC name is 2-(2-ethyl-4-fluoro-6-methylanilino)-3-[4-[4-[[(4-methoxy-2-pyridinyl)amino]methyl]triazol-1-yl]phenyl]propanoic acid.
Molecular Properties
| Compound Name | 2-(2-ethyl-4-fluoro-6-methylanilino)-3-[4-[4-[[(4-methoxy-2-pyridinyl)amino]methyl]triazol-1-yl]phenyl]propanoic acid |
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| PubChem CID | 69011782 |
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| Molecular Formula | C27H29FN6O3 |
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| Molecular Weight | 504.57 g/mol |
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| Exact Mass | 504.23 |
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| IUPAC Name | 2-(2-ethyl-4-fluoro-6-methylanilino)-3-[4-[4-[[(4-methoxy-2-pyridinyl)amino]methyl]triazol-1-yl]phenyl]propanoic acid |
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| SMILES | CCc1cc(F)cc(C)c1NC(Cc1ccc(-n2cc(CNc3cc(OC)ccn3)nn2)cc1)C(=O)O |
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| InChI | InChI=1S/C27H29FN6O3/c1-4-19-13-20(28)11-17(2)26(19)31-24(27(35)36)12-18-5-7-22(8-6-18)34-16-21(32-33-34)15-30-25-14-23(37-3)9-10-29-25/h5-11,13-14,16,24,31H,4,12,15H2,1-3H3,(H,29,30)(H,35,36) |
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| InChIKey | LDBZDKOSHOUWPQ-UHFFFAOYSA-N |
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| XLogP | 4.40 |
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| TPSA | 114.19 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 504.57 |
| LogP ≤ 5 | 4.40 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 2-(2-ethyl-4-fluoro-6-methylanilino)-3-[4-[4-[[(4-methoxy-2-pyridinyl)amino]methyl]triazol-1-yl]phenyl]propanoic acid?
The IUPAC name of 2-(2-ethyl-4-fluoro-6-methylanilino)-3-[4-[4-[[(4-methoxy-2-pyridinyl)amino]methyl]triazol-1-yl]phenyl]propanoic acid (CID 69011782) is 2-(2-ethyl-4-fluoro-6-methylanilino)-3-[4-[4-[[(4-methoxy-2-pyridinyl)amino]methyl]triazol-1-yl]phenyl]propanoic acid.
What is the SMILES notation for 2-(2-ethyl-4-fluoro-6-methylanilino)-3-[4-[4-[[(4-methoxy-2-pyridinyl)amino]methyl]triazol-1-yl]phenyl]propanoic acid?
The canonical SMILES for 2-(2-ethyl-4-fluoro-6-methylanilino)-3-[4-[4-[[(4-methoxy-2-pyridinyl)amino]methyl]triazol-1-yl]phenyl]propanoic acid is CCc1cc(F)cc(C)c1NC(Cc1ccc(-n2cc(CNc3cc(OC)ccn3)nn2)cc1)C(=O)O.
What is the InChIKey of 2-(2-ethyl-4-fluoro-6-methylanilino)-3-[4-[4-[[(4-methoxy-2-pyridinyl)amino]methyl]triazol-1-yl]phenyl]propanoic acid?
The InChIKey is LDBZDKOSHOUWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN6O3/c1-4-19-13-20(28)11-17(2)26(19)31-24(27(35)36)12-18-5-7-22(8-6-18)34-16-21(32-33-34)15-30-25-14-23(37-3)9-10-29-25/h5-11,13-14,16,24,31H,4,12,15H2,1-3H3,(H,29,30)(H,35,36).
What are the key properties of 2-(2-ethyl-4-fluoro-6-methylanilino)-3-[4-[4-[[(4-methoxy-2-pyridinyl)amino]methyl]triazol-1-yl]phenyl]propanoic acid?
2-(2-ethyl-4-fluoro-6-methylanilino)-3-[4-[4-[[(4-methoxy-2-pyridinyl)amino]methyl]triazol-1-yl]phenyl]propanoic acid has a molecular weight of 504.57 g/mol, XLogP of 4.40, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-4-fluoro-6-methylanilino)-3-[4-[4-[[(4-methoxy-2-pyridinyl)amino]methyl]triazol-1-yl]phenyl]propanoic acid is sourced from PubChem (CID 69011782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).