About 5-[5-(4-fluoro-3-methylphenyl)-6-(2-propoxyethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methoxypyridine-2-carboxylic acid
5-[5-(4-fluoro-3-methylphenyl)-6-(2-propoxyethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methoxypyridine-2-carboxylic acid (PubChem CID 155318475) has the molecular formula C28H27FN4O4
and a molecular weight of 502.55 g/mol. Its IUPAC name is 5-[5-(4-fluoro-3-methylphenyl)-6-(2-propoxyethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methoxypyridine-2-carboxylic acid.
Molecular Properties
| Compound Name | 5-[5-(4-fluoro-3-methylphenyl)-6-(2-propoxyethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methoxypyridine-2-carboxylic acid |
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| PubChem CID | 155318475 |
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| Molecular Formula | C28H27FN4O4 |
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| Molecular Weight | 502.55 g/mol |
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| Exact Mass | 502.20 |
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| IUPAC Name | 5-[5-(4-fluoro-3-methylphenyl)-6-(2-propoxyethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methoxypyridine-2-carboxylic acid |
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| SMILES | CCCOCCc1c(-c2ccc(C(=O)O)nc2OC)c2cc3[nH]ncc3cc2n1-c1ccc(F)c(C)c1 |
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| InChI | InChI=1S/C28H27FN4O4/c1-4-10-37-11-9-24-26(19-6-8-22(28(34)35)31-27(19)36-3)20-14-23-17(15-30-32-23)13-25(20)33(24)18-5-7-21(29)16(2)12-18/h5-8,12-15H,4,9-11H2,1-3H3,(H,30,32)(H,34,35) |
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| InChIKey | LZQVIKKBMFTRMF-UHFFFAOYSA-N |
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| XLogP | 5.69 |
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| TPSA | 102.26 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 502.55 |
| LogP ≤ 5 | 5.69 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-[5-(4-fluoro-3-methylphenyl)-6-(2-propoxyethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methoxypyridine-2-carboxylic acid?
The IUPAC name of 5-[5-(4-fluoro-3-methylphenyl)-6-(2-propoxyethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methoxypyridine-2-carboxylic acid (CID 155318475) is 5-[5-(4-fluoro-3-methylphenyl)-6-(2-propoxyethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methoxypyridine-2-carboxylic acid.
What is the SMILES notation for 5-[5-(4-fluoro-3-methylphenyl)-6-(2-propoxyethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methoxypyridine-2-carboxylic acid?
The canonical SMILES for 5-[5-(4-fluoro-3-methylphenyl)-6-(2-propoxyethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methoxypyridine-2-carboxylic acid is CCCOCCc1c(-c2ccc(C(=O)O)nc2OC)c2cc3[nH]ncc3cc2n1-c1ccc(F)c(C)c1.
What is the InChIKey of 5-[5-(4-fluoro-3-methylphenyl)-6-(2-propoxyethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methoxypyridine-2-carboxylic acid?
The InChIKey is LZQVIKKBMFTRMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O4/c1-4-10-37-11-9-24-26(19-6-8-22(28(34)35)31-27(19)36-3)20-14-23-17(15-30-32-23)13-25(20)33(24)18-5-7-21(29)16(2)12-18/h5-8,12-15H,4,9-11H2,1-3H3,(H,30,32)(H,34,35).
What are the key properties of 5-[5-(4-fluoro-3-methylphenyl)-6-(2-propoxyethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methoxypyridine-2-carboxylic acid?
5-[5-(4-fluoro-3-methylphenyl)-6-(2-propoxyethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methoxypyridine-2-carboxylic acid has a molecular weight of 502.55 g/mol, XLogP of 5.69, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(4-fluoro-3-methylphenyl)-6-(2-propoxyethyl)-1H-pyrrolo[2,3-f]indazol-7-yl]-6-methoxypyridine-2-carboxylic acid is sourced from PubChem (CID 155318475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).