About (2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-formylphenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylpentanoic acid
(2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-formylphenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylpentanoic acid (PubChem CID 87858313) has the molecular formula C25H24F2N2O5
and a molecular weight of 470.47 g/mol. Its IUPAC name is (2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-formylphenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylpentanoic acid.
Molecular Properties
| Compound Name | (2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-formylphenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylpentanoic acid |
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| PubChem CID | 87858313 |
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| Molecular Formula | C25H24F2N2O5 |
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| Molecular Weight | 470.47 g/mol |
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| Exact Mass | 470.17 |
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| IUPAC Name | (2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-formylphenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylpentanoic acid |
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| SMILES | CC(C)C[C@@H](Oc1nc(Oc2cc(C=O)cc(-c3cccc(CN)c3)c2)c(F)cc1F)C(=O)O |
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| InChI | InChI=1S/C25H24F2N2O5/c1-14(2)6-22(25(31)32)34-24-21(27)11-20(26)23(29-24)33-19-9-16(13-30)8-18(10-19)17-5-3-4-15(7-17)12-28/h3-5,7-11,13-14,22H,6,12,28H2,1-2H3,(H,31,32)/t22-/m1/s1 |
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| InChIKey | QHOGJWOTKQKLIH-JOCHJYFZSA-N |
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| XLogP | 4.97 |
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| TPSA | 111.74 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 34 |
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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 | 470.47 |
| LogP ≤ 5 | 4.97 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-formylphenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylpentanoic acid?
The IUPAC name of (2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-formylphenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylpentanoic acid (CID 87858313) is (2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-formylphenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-formylphenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-formylphenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylpentanoic acid is CC(C)C[C@@H](Oc1nc(Oc2cc(C=O)cc(-c3cccc(CN)c3)c2)c(F)cc1F)C(=O)O.
What is the InChIKey of (2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-formylphenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylpentanoic acid?
The InChIKey is QHOGJWOTKQKLIH-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H24F2N2O5/c1-14(2)6-22(25(31)32)34-24-21(27)11-20(26)23(29-24)33-19-9-16(13-30)8-18(10-19)17-5-3-4-15(7-17)12-28/h3-5,7-11,13-14,22H,6,12,28H2,1-2H3,(H,31,32)/t22-/m1/s1.
What are the key properties of (2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-formylphenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylpentanoic acid?
(2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-formylphenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylpentanoic acid has a molecular weight of 470.47 g/mol, XLogP of 4.97, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-formylphenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylpentanoic acid is sourced from PubChem (CID 87858313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).