About 6-[2-[[(1-deuterio-2-pyridin-2-ylethyl)-[4-(1H-pyrazol-4-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid
6-[2-[[(1-deuterio-2-pyridin-2-ylethyl)-[4-(1H-pyrazol-4-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid (PubChem CID 130304106) has the molecular formula C30H32N4O4
and a molecular weight of 513.62 g/mol. Its IUPAC name is 6-[2-[[(1-deuterio-2-pyridin-2-ylethyl)-[4-(1H-pyrazol-4-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid.
Molecular Properties
| Compound Name | 6-[2-[[(1-deuterio-2-pyridin-2-ylethyl)-[4-(1H-pyrazol-4-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid |
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| PubChem CID | 130304106 |
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| Molecular Formula | C30H32N4O4 |
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| Molecular Weight | 513.62 g/mol |
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| Exact Mass | 513.25 |
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| IUPAC Name | 6-[2-[[(1-deuterio-2-pyridin-2-ylethyl)-[4-(1H-pyrazol-4-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid |
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| SMILES | [2H]C(Cc1ccccn1)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c1ccc(-c2cn[nH]c2)cc1 |
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| InChI | InChI=1S/C30H32N4O4/c35-29(36)11-2-1-7-19-38-28-10-4-3-8-25(28)22-34(18-16-27-9-5-6-17-31-27)30(37)24-14-12-23(13-15-24)26-20-32-33-21-26/h3-6,8-10,12-15,17,20-21H,1-2,7,11,16,18-19,22H2,(H,32,33)(H,35,36)/i18D |
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| InChIKey | BQMNWCAYDHACBX-VAAKKRCDSA-N |
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| XLogP | 5.38 |
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| TPSA | 108.41 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 513.62 |
| LogP ≤ 5 | 5.38 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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 6-[2-[[(1-deuterio-2-pyridin-2-ylethyl)-[4-(1H-pyrazol-4-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid?
The IUPAC name of 6-[2-[[(1-deuterio-2-pyridin-2-ylethyl)-[4-(1H-pyrazol-4-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid (CID 130304106) is 6-[2-[[(1-deuterio-2-pyridin-2-ylethyl)-[4-(1H-pyrazol-4-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid.
What is the SMILES notation for 6-[2-[[(1-deuterio-2-pyridin-2-ylethyl)-[4-(1H-pyrazol-4-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid?
The canonical SMILES for 6-[2-[[(1-deuterio-2-pyridin-2-ylethyl)-[4-(1H-pyrazol-4-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid is [2H]C(Cc1ccccn1)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c1ccc(-c2cn[nH]c2)cc1.
What is the InChIKey of 6-[2-[[(1-deuterio-2-pyridin-2-ylethyl)-[4-(1H-pyrazol-4-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid?
The InChIKey is BQMNWCAYDHACBX-VAAKKRCDSA-N. The full InChI is InChI=1S/C30H32N4O4/c35-29(36)11-2-1-7-19-38-28-10-4-3-8-25(28)22-34(18-16-27-9-5-6-17-31-27)30(37)24-14-12-23(13-15-24)26-20-32-33-21-26/h3-6,8-10,12-15,17,20-21H,1-2,7,11,16,18-19,22H2,(H,32,33)(H,35,36)/i18D.
What are the key properties of 6-[2-[[(1-deuterio-2-pyridin-2-ylethyl)-[4-(1H-pyrazol-4-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid?
6-[2-[[(1-deuterio-2-pyridin-2-ylethyl)-[4-(1H-pyrazol-4-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid has a molecular weight of 513.62 g/mol, XLogP of 5.38, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[(1-deuterio-2-pyridin-2-ylethyl)-[4-(1H-pyrazol-4-yl)benzoyl]amino]methyl]phenoxy]hexanoic acid is sourced from PubChem (CID 130304106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).