About (2S)-2-[6-(6-chloro-1H-benzimidazol-2-yl)-2,5-dimethyl-4-phenyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
(2S)-2-[6-(6-chloro-1H-benzimidazol-2-yl)-2,5-dimethyl-4-phenyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 74983344) has the molecular formula C26H26ClN3O3
and a molecular weight of 463.97 g/mol. Its IUPAC name is (2S)-2-[6-(6-chloro-1H-benzimidazol-2-yl)-2,5-dimethyl-4-phenyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
Molecular Properties
| Compound Name | (2S)-2-[6-(6-chloro-1H-benzimidazol-2-yl)-2,5-dimethyl-4-phenyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid |
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| PubChem CID | 74983344 |
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| Molecular Formula | C26H26ClN3O3 |
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| Molecular Weight | 463.97 g/mol |
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| Exact Mass | 463.17 |
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| IUPAC Name | (2S)-2-[6-(6-chloro-1H-benzimidazol-2-yl)-2,5-dimethyl-4-phenyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid |
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| SMILES | Cc1nc(-c2nc3ccc(Cl)cc3[nH]2)c(C)c(-c2ccccc2)c1[C@H](OC(C)(C)C)C(=O)O |
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| InChI | InChI=1S/C26H26ClN3O3/c1-14-20(16-9-7-6-8-10-16)21(23(25(31)32)33-26(3,4)5)15(2)28-22(14)24-29-18-12-11-17(27)13-19(18)30-24/h6-13,23H,1-5H3,(H,29,30)(H,31,32)/t23-/m0/s1 |
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| InChIKey | CTTJHLOYHQRQKO-QHCPKHFHSA-N |
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| XLogP | 6.50 |
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| TPSA | 88.10 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 5 |
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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 | 463.97 |
| LogP ≤ 5 | 6.50 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of (2S)-2-[6-(6-chloro-1H-benzimidazol-2-yl)-2,5-dimethyl-4-phenyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[6-(6-chloro-1H-benzimidazol-2-yl)-2,5-dimethyl-4-phenyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 74983344) is (2S)-2-[6-(6-chloro-1H-benzimidazol-2-yl)-2,5-dimethyl-4-phenyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[6-(6-chloro-1H-benzimidazol-2-yl)-2,5-dimethyl-4-phenyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[6-(6-chloro-1H-benzimidazol-2-yl)-2,5-dimethyl-4-phenyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc(-c2nc3ccc(Cl)cc3[nH]2)c(C)c(-c2ccccc2)c1[C@H](OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[6-(6-chloro-1H-benzimidazol-2-yl)-2,5-dimethyl-4-phenyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is CTTJHLOYHQRQKO-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H26ClN3O3/c1-14-20(16-9-7-6-8-10-16)21(23(25(31)32)33-26(3,4)5)15(2)28-22(14)24-29-18-12-11-17(27)13-19(18)30-24/h6-13,23H,1-5H3,(H,29,30)(H,31,32)/t23-/m0/s1.
What are the key properties of (2S)-2-[6-(6-chloro-1H-benzimidazol-2-yl)-2,5-dimethyl-4-phenyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[6-(6-chloro-1H-benzimidazol-2-yl)-2,5-dimethyl-4-phenyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 463.97 g/mol, XLogP of 6.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[6-(6-chloro-1H-benzimidazol-2-yl)-2,5-dimethyl-4-phenyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 74983344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).