About 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]triazol-1-yl]phenyl]propanoic acid
2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]triazol-1-yl]phenyl]propanoic acid (PubChem CID 69009835) has the molecular formula C28H29FN6O3
and a molecular weight of 516.58 g/mol. Its IUPAC name is 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]triazol-1-yl]phenyl]propanoic acid.
Molecular Properties
| Compound Name | 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]triazol-1-yl]phenyl]propanoic acid |
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| PubChem CID | 69009835 |
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| Molecular Formula | C28H29FN6O3 |
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| Molecular Weight | 516.58 g/mol |
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| Exact Mass | 516.23 |
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| IUPAC Name | 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]triazol-1-yl]phenyl]propanoic acid |
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| SMILES | CCc1cc(F)cc(C)c1C(=O)NC(Cc1ccc(-n2cc(CNc3cc(C)ccn3)nn2)cc1)C(=O)O |
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| InChI | InChI=1S/C28H29FN6O3/c1-4-20-14-21(29)12-18(3)26(20)27(36)32-24(28(37)38)13-19-5-7-23(8-6-19)35-16-22(33-34-35)15-31-25-11-17(2)9-10-30-25/h5-12,14,16,24H,4,13,15H2,1-3H3,(H,30,31)(H,32,36)(H,37,38) |
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| InChIKey | CHSBPSJLCYDHSH-UHFFFAOYSA-N |
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| XLogP | 4.02 |
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| TPSA | 122.03 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 516.58 |
| LogP ≤ 5 | 4.02 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]triazol-1-yl]phenyl]propanoic acid?
The IUPAC name of 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]triazol-1-yl]phenyl]propanoic acid (CID 69009835) is 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]triazol-1-yl]phenyl]propanoic acid.
What is the SMILES notation for 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]triazol-1-yl]phenyl]propanoic acid?
The canonical SMILES for 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]triazol-1-yl]phenyl]propanoic acid is CCc1cc(F)cc(C)c1C(=O)NC(Cc1ccc(-n2cc(CNc3cc(C)ccn3)nn2)cc1)C(=O)O.
What is the InChIKey of 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]triazol-1-yl]phenyl]propanoic acid?
The InChIKey is CHSBPSJLCYDHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN6O3/c1-4-20-14-21(29)12-18(3)26(20)27(36)32-24(28(37)38)13-19-5-7-23(8-6-19)35-16-22(33-34-35)15-31-25-11-17(2)9-10-30-25/h5-12,14,16,24H,4,13,15H2,1-3H3,(H,30,31)(H,32,36)(H,37,38).
What are the key properties of 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]triazol-1-yl]phenyl]propanoic acid?
2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]triazol-1-yl]phenyl]propanoic acid has a molecular weight of 516.58 g/mol, XLogP of 4.02, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethyl-4-fluoro-6-methylbenzoyl)amino]-3-[4-[4-[[(4-methyl-2-pyridinyl)amino]methyl]triazol-1-yl]phenyl]propanoic acid is sourced from PubChem (CID 69009835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).