About 2-[5-[3-chloro-2-fluoro-6-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]phenyl]-2-pyridinyl]-3-phenylpropanoic acid
2-[5-[3-chloro-2-fluoro-6-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]phenyl]-2-pyridinyl]-3-phenylpropanoic acid (PubChem CID 130361484) has the molecular formula C25H26ClFN2O4
and a molecular weight of 472.94 g/mol. Its IUPAC name is 2-[5-[3-chloro-2-fluoro-6-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]phenyl]-2-pyridinyl]-3-phenylpropanoic acid.
Molecular Properties
| Compound Name | 2-[5-[3-chloro-2-fluoro-6-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]phenyl]-2-pyridinyl]-3-phenylpropanoic acid |
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| PubChem CID | 130361484 |
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| Molecular Formula | C25H26ClFN2O4 |
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| Molecular Weight | 472.94 g/mol |
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| Exact Mass | 472.16 |
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| IUPAC Name | 2-[5-[3-chloro-2-fluoro-6-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]phenyl]-2-pyridinyl]-3-phenylpropanoic acid |
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| SMILES | CC(C)(C)OC(O)Nc1ccc(Cl)c(F)c1-c1ccc(C(Cc2ccccc2)C(=O)O)nc1 |
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| InChI | InChI=1S/C25H26ClFN2O4/c1-25(2,3)33-24(32)29-20-12-10-18(26)22(27)21(20)16-9-11-19(28-14-16)17(23(30)31)13-15-7-5-4-6-8-15/h4-12,14,17,24,29,32H,13H2,1-3H3,(H,30,31) |
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| InChIKey | VWHYMINZGAVDOL-UHFFFAOYSA-N |
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| XLogP | 5.45 |
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| TPSA | 91.68 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 472.94 |
| LogP ≤ 5 | 5.45 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[5-[3-chloro-2-fluoro-6-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]phenyl]-2-pyridinyl]-3-phenylpropanoic acid?
The IUPAC name of 2-[5-[3-chloro-2-fluoro-6-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]phenyl]-2-pyridinyl]-3-phenylpropanoic acid (CID 130361484) is 2-[5-[3-chloro-2-fluoro-6-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]phenyl]-2-pyridinyl]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[5-[3-chloro-2-fluoro-6-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]phenyl]-2-pyridinyl]-3-phenylpropanoic acid?
The canonical SMILES for 2-[5-[3-chloro-2-fluoro-6-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]phenyl]-2-pyridinyl]-3-phenylpropanoic acid is CC(C)(C)OC(O)Nc1ccc(Cl)c(F)c1-c1ccc(C(Cc2ccccc2)C(=O)O)nc1.
What is the InChIKey of 2-[5-[3-chloro-2-fluoro-6-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]phenyl]-2-pyridinyl]-3-phenylpropanoic acid?
The InChIKey is VWHYMINZGAVDOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN2O4/c1-25(2,3)33-24(32)29-20-12-10-18(26)22(27)21(20)16-9-11-19(28-14-16)17(23(30)31)13-15-7-5-4-6-8-15/h4-12,14,17,24,29,32H,13H2,1-3H3,(H,30,31).
What are the key properties of 2-[5-[3-chloro-2-fluoro-6-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]phenyl]-2-pyridinyl]-3-phenylpropanoic acid?
2-[5-[3-chloro-2-fluoro-6-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]phenyl]-2-pyridinyl]-3-phenylpropanoic acid has a molecular weight of 472.94 g/mol, XLogP of 5.45, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-chloro-2-fluoro-6-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]phenyl]-2-pyridinyl]-3-phenylpropanoic acid is sourced from PubChem (CID 130361484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).