About (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-(3-methylthiophen-2-yl)pyrazin-2-yl]methoxy]phenyl]propanoic acid
(3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-(3-methylthiophen-2-yl)pyrazin-2-yl]methoxy]phenyl]propanoic acid (PubChem CID 118645402) has the molecular formula C29H27FN2O4S
and a molecular weight of 518.61 g/mol. Its IUPAC name is (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-(3-methylthiophen-2-yl)pyrazin-2-yl]methoxy]phenyl]propanoic acid.
Molecular Properties
| Compound Name | (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-(3-methylthiophen-2-yl)pyrazin-2-yl]methoxy]phenyl]propanoic acid |
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| PubChem CID | 118645402 |
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| Molecular Formula | C29H27FN2O4S |
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| Molecular Weight | 518.61 g/mol |
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| Exact Mass | 518.17 |
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| IUPAC Name | (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-(3-methylthiophen-2-yl)pyrazin-2-yl]methoxy]phenyl]propanoic acid |
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| SMILES | COc1ccc(F)c(-c2ncc(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)nc2-c2sccc2C)c1 |
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| InChI | InChI=1S/C29H27FN2O4S/c1-17-10-11-37-29(17)28-27(24-13-21(35-2)8-9-25(24)30)31-15-20(32-28)16-36-22-5-3-4-19(12-22)23(14-26(33)34)18-6-7-18/h3-5,8-13,15,18,23H,6-7,14,16H2,1-2H3,(H,33,34)/t23-/m0/s1 |
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| InChIKey | BBRSWTWQMDNZOI-QHCPKHFHSA-N |
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| XLogP | 6.88 |
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| TPSA | 81.54 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 518.61 |
| LogP ≤ 5 | 6.88 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-(3-methylthiophen-2-yl)pyrazin-2-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-(3-methylthiophen-2-yl)pyrazin-2-yl]methoxy]phenyl]propanoic acid (CID 118645402) is (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-(3-methylthiophen-2-yl)pyrazin-2-yl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-(3-methylthiophen-2-yl)pyrazin-2-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-(3-methylthiophen-2-yl)pyrazin-2-yl]methoxy]phenyl]propanoic acid is COc1ccc(F)c(-c2ncc(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)nc2-c2sccc2C)c1.
What is the InChIKey of (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-(3-methylthiophen-2-yl)pyrazin-2-yl]methoxy]phenyl]propanoic acid?
The InChIKey is BBRSWTWQMDNZOI-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H27FN2O4S/c1-17-10-11-37-29(17)28-27(24-13-21(35-2)8-9-25(24)30)31-15-20(32-28)16-36-22-5-3-4-19(12-22)23(14-26(33)34)18-6-7-18/h3-5,8-13,15,18,23H,6-7,14,16H2,1-2H3,(H,33,34)/t23-/m0/s1.
What are the key properties of (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-(3-methylthiophen-2-yl)pyrazin-2-yl]methoxy]phenyl]propanoic acid?
(3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-(3-methylthiophen-2-yl)pyrazin-2-yl]methoxy]phenyl]propanoic acid has a molecular weight of 518.61 g/mol, XLogP of 6.88, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-(3-methylthiophen-2-yl)pyrazin-2-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 118645402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).