About 2-[2-[2-[3-[(3-aminosulfanyl-2-pyridinyl)oxy]propoxy]-4-pyridinyl]-4-fluoro-6-propan-2-ylphenyl]acetic acid
2-[2-[2-[3-[(3-aminosulfanyl-2-pyridinyl)oxy]propoxy]-4-pyridinyl]-4-fluoro-6-propan-2-ylphenyl]acetic acid (PubChem CID 156641059) has the molecular formula C24H26FN3O4S
and a molecular weight of 471.55 g/mol. Its IUPAC name is 2-[2-[2-[3-[(3-aminosulfanyl-2-pyridinyl)oxy]propoxy]-4-pyridinyl]-4-fluoro-6-propan-2-ylphenyl]acetic acid.
Molecular Properties
| Compound Name | 2-[2-[2-[3-[(3-aminosulfanyl-2-pyridinyl)oxy]propoxy]-4-pyridinyl]-4-fluoro-6-propan-2-ylphenyl]acetic acid |
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| PubChem CID | 156641059 |
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| Molecular Formula | C24H26FN3O4S |
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| Molecular Weight | 471.55 g/mol |
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| Exact Mass | 471.16 |
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| IUPAC Name | 2-[2-[2-[3-[(3-aminosulfanyl-2-pyridinyl)oxy]propoxy]-4-pyridinyl]-4-fluoro-6-propan-2-ylphenyl]acetic acid |
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| SMILES | CC(C)c1cc(F)cc(-c2ccnc(OCCCOc3ncccc3SN)c2)c1CC(=O)O |
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| InChI | InChI=1S/C24H26FN3O4S/c1-15(2)18-12-17(25)13-19(20(18)14-23(29)30)16-6-8-27-22(11-16)31-9-4-10-32-24-21(33-26)5-3-7-28-24/h3,5-8,11-13,15H,4,9-10,14,26H2,1-2H3,(H,29,30) |
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| InChIKey | MXSNIOLKJCJDAP-UHFFFAOYSA-N |
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| XLogP | 4.85 |
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| TPSA | 107.56 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 471.55 |
| LogP ≤ 5 | 4.85 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[2-[2-[3-[(3-aminosulfanyl-2-pyridinyl)oxy]propoxy]-4-pyridinyl]-4-fluoro-6-propan-2-ylphenyl]acetic acid?
The IUPAC name of 2-[2-[2-[3-[(3-aminosulfanyl-2-pyridinyl)oxy]propoxy]-4-pyridinyl]-4-fluoro-6-propan-2-ylphenyl]acetic acid (CID 156641059) is 2-[2-[2-[3-[(3-aminosulfanyl-2-pyridinyl)oxy]propoxy]-4-pyridinyl]-4-fluoro-6-propan-2-ylphenyl]acetic acid.
What is the SMILES notation for 2-[2-[2-[3-[(3-aminosulfanyl-2-pyridinyl)oxy]propoxy]-4-pyridinyl]-4-fluoro-6-propan-2-ylphenyl]acetic acid?
The canonical SMILES for 2-[2-[2-[3-[(3-aminosulfanyl-2-pyridinyl)oxy]propoxy]-4-pyridinyl]-4-fluoro-6-propan-2-ylphenyl]acetic acid is CC(C)c1cc(F)cc(-c2ccnc(OCCCOc3ncccc3SN)c2)c1CC(=O)O.
What is the InChIKey of 2-[2-[2-[3-[(3-aminosulfanyl-2-pyridinyl)oxy]propoxy]-4-pyridinyl]-4-fluoro-6-propan-2-ylphenyl]acetic acid?
The InChIKey is MXSNIOLKJCJDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O4S/c1-15(2)18-12-17(25)13-19(20(18)14-23(29)30)16-6-8-27-22(11-16)31-9-4-10-32-24-21(33-26)5-3-7-28-24/h3,5-8,11-13,15H,4,9-10,14,26H2,1-2H3,(H,29,30).
What are the key properties of 2-[2-[2-[3-[(3-aminosulfanyl-2-pyridinyl)oxy]propoxy]-4-pyridinyl]-4-fluoro-6-propan-2-ylphenyl]acetic acid?
2-[2-[2-[3-[(3-aminosulfanyl-2-pyridinyl)oxy]propoxy]-4-pyridinyl]-4-fluoro-6-propan-2-ylphenyl]acetic acid has a molecular weight of 471.55 g/mol, XLogP of 4.85, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[3-[(3-aminosulfanyl-2-pyridinyl)oxy]propoxy]-4-pyridinyl]-4-fluoro-6-propan-2-ylphenyl]acetic acid is sourced from PubChem (CID 156641059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).