About 2-[1-[[2-fluoro-4-[(5-fluoro-3-propyl-1-benzofuran-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
2-[1-[[2-fluoro-4-[(5-fluoro-3-propyl-1-benzofuran-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (PubChem CID 86766380) has the molecular formula C26H25F2N3O4
and a molecular weight of 481.50 g/mol. Its IUPAC name is 2-[1-[[2-fluoro-4-[(5-fluoro-3-propyl-1-benzofuran-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.
Molecular Properties
| Compound Name | 2-[1-[[2-fluoro-4-[(5-fluoro-3-propyl-1-benzofuran-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid |
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| PubChem CID | 86766380 |
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| Molecular Formula | C26H25F2N3O4 |
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| Molecular Weight | 481.50 g/mol |
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| Exact Mass | 481.18 |
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| IUPAC Name | 2-[1-[[2-fluoro-4-[(5-fluoro-3-propyl-1-benzofuran-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid |
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| SMILES | CCCc1c(C(=O)Nc2ccc(Cn3nc(C)c(CC(=O)O)c3C)c(F)c2)oc2ccc(F)cc12 |
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| InChI | InChI=1S/C26H25F2N3O4/c1-4-5-19-21-10-17(27)7-9-23(21)35-25(19)26(34)29-18-8-6-16(22(28)11-18)13-31-15(3)20(12-24(32)33)14(2)30-31/h6-11H,4-5,12-13H2,1-3H3,(H,29,34)(H,32,33) |
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| InChIKey | OLJUPHNGVANQCP-UHFFFAOYSA-N |
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| XLogP | 5.40 |
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| TPSA | 97.36 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 481.50 |
| LogP ≤ 5 | 5.40 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of 2-[1-[[2-fluoro-4-[(5-fluoro-3-propyl-1-benzofuran-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[2-fluoro-4-[(5-fluoro-3-propyl-1-benzofuran-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (CID 86766380) is 2-[1-[[2-fluoro-4-[(5-fluoro-3-propyl-1-benzofuran-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[2-fluoro-4-[(5-fluoro-3-propyl-1-benzofuran-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[2-fluoro-4-[(5-fluoro-3-propyl-1-benzofuran-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is CCCc1c(C(=O)Nc2ccc(Cn3nc(C)c(CC(=O)O)c3C)c(F)c2)oc2ccc(F)cc12.
What is the InChIKey of 2-[1-[[2-fluoro-4-[(5-fluoro-3-propyl-1-benzofuran-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The InChIKey is OLJUPHNGVANQCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N3O4/c1-4-5-19-21-10-17(27)7-9-23(21)35-25(19)26(34)29-18-8-6-16(22(28)11-18)13-31-15(3)20(12-24(32)33)14(2)30-31/h6-11H,4-5,12-13H2,1-3H3,(H,29,34)(H,32,33).
What are the key properties of 2-[1-[[2-fluoro-4-[(5-fluoro-3-propyl-1-benzofuran-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
2-[1-[[2-fluoro-4-[(5-fluoro-3-propyl-1-benzofuran-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid has a molecular weight of 481.50 g/mol, XLogP of 5.40, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-fluoro-4-[(5-fluoro-3-propyl-1-benzofuran-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 86766380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).