About (3S)-3-[3-[[6-cyclohexyloxy-5-(5-fluoro-2-methoxy-4-pyridinyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
(3S)-3-[3-[[6-cyclohexyloxy-5-(5-fluoro-2-methoxy-4-pyridinyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid (PubChem CID 118645395) has the molecular formula C29H32FN3O5
and a molecular weight of 521.59 g/mol. Its IUPAC name is (3S)-3-[3-[[6-cyclohexyloxy-5-(5-fluoro-2-methoxy-4-pyridinyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid.
Molecular Properties
| Compound Name | (3S)-3-[3-[[6-cyclohexyloxy-5-(5-fluoro-2-methoxy-4-pyridinyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid |
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| PubChem CID | 118645395 |
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| Molecular Formula | C29H32FN3O5 |
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| Molecular Weight | 521.59 g/mol |
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| Exact Mass | 521.23 |
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| IUPAC Name | (3S)-3-[3-[[6-cyclohexyloxy-5-(5-fluoro-2-methoxy-4-pyridinyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid |
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| SMILES | COc1cc(-c2ncc(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)nc2OC2CCCCC2)c(F)cn1 |
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| InChI | InChI=1S/C29H32FN3O5/c1-36-26-13-24(25(30)16-31-26)28-29(38-21-7-3-2-4-8-21)33-20(15-32-28)17-37-22-9-5-6-19(12-22)23(14-27(34)35)18-10-11-18/h5-6,9,12-13,15-16,18,21,23H,2-4,7-8,10-11,14,17H2,1H3,(H,34,35)/t23-/m0/s1 |
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| InChIKey | PIFFYKIDENWTLZ-QHCPKHFHSA-N |
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| XLogP | 5.95 |
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| TPSA | 103.66 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 11 |
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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 | 521.59 |
| LogP ≤ 5 | 5.95 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of (3S)-3-[3-[[6-cyclohexyloxy-5-(5-fluoro-2-methoxy-4-pyridinyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid?
The IUPAC name of (3S)-3-[3-[[6-cyclohexyloxy-5-(5-fluoro-2-methoxy-4-pyridinyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid (CID 118645395) is (3S)-3-[3-[[6-cyclohexyloxy-5-(5-fluoro-2-methoxy-4-pyridinyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid.
What is the SMILES notation for (3S)-3-[3-[[6-cyclohexyloxy-5-(5-fluoro-2-methoxy-4-pyridinyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid?
The canonical SMILES for (3S)-3-[3-[[6-cyclohexyloxy-5-(5-fluoro-2-methoxy-4-pyridinyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid is COc1cc(-c2ncc(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)nc2OC2CCCCC2)c(F)cn1.
What is the InChIKey of (3S)-3-[3-[[6-cyclohexyloxy-5-(5-fluoro-2-methoxy-4-pyridinyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid?
The InChIKey is PIFFYKIDENWTLZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H32FN3O5/c1-36-26-13-24(25(30)16-31-26)28-29(38-21-7-3-2-4-8-21)33-20(15-32-28)17-37-22-9-5-6-19(12-22)23(14-27(34)35)18-10-11-18/h5-6,9,12-13,15-16,18,21,23H,2-4,7-8,10-11,14,17H2,1H3,(H,34,35)/t23-/m0/s1.
What are the key properties of (3S)-3-[3-[[6-cyclohexyloxy-5-(5-fluoro-2-methoxy-4-pyridinyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid?
(3S)-3-[3-[[6-cyclohexyloxy-5-(5-fluoro-2-methoxy-4-pyridinyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid has a molecular weight of 521.59 g/mol, XLogP of 5.95, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-[[6-cyclohexyloxy-5-(5-fluoro-2-methoxy-4-pyridinyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid is sourced from PubChem (CID 118645395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).