About (3S)-3-[3-[[6-cyclopentyloxy-5-(5-fluoro-2-methoxy-4-pyridinyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
(3S)-3-[3-[[6-cyclopentyloxy-5-(5-fluoro-2-methoxy-4-pyridinyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid (PubChem CID 118645401) has the molecular formula C28H30FN3O5
and a molecular weight of 507.56 g/mol. Its IUPAC name is (3S)-3-[3-[[6-cyclopentyloxy-5-(5-fluoro-2-methoxy-4-pyridinyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid.
Molecular Properties
| Compound Name | (3S)-3-[3-[[6-cyclopentyloxy-5-(5-fluoro-2-methoxy-4-pyridinyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid |
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| PubChem CID | 118645401 |
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| Molecular Formula | C28H30FN3O5 |
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| Molecular Weight | 507.56 g/mol |
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| Exact Mass | 507.22 |
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| IUPAC Name | (3S)-3-[3-[[6-cyclopentyloxy-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)nc2OC2CCCC2)c(F)cn1 |
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| InChI | InChI=1S/C28H30FN3O5/c1-35-25-12-23(24(29)15-30-25)27-28(37-20-6-2-3-7-20)32-19(14-31-27)16-36-21-8-4-5-18(11-21)22(13-26(33)34)17-9-10-17/h4-5,8,11-12,14-15,17,20,22H,2-3,6-7,9-10,13,16H2,1H3,(H,33,34)/t22-/m0/s1 |
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| InChIKey | HCURXNAVTZRCMB-QFIPXVFZSA-N |
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| XLogP | 5.55 |
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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 | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 507.56 |
| LogP ≤ 5 | 5.55 |
| 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-cyclopentyloxy-5-(5-fluoro-2-methoxy-4-pyridinyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid?
The IUPAC name of (3S)-3-[3-[[6-cyclopentyloxy-5-(5-fluoro-2-methoxy-4-pyridinyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid (CID 118645401) is (3S)-3-[3-[[6-cyclopentyloxy-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-cyclopentyloxy-5-(5-fluoro-2-methoxy-4-pyridinyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid?
The canonical SMILES for (3S)-3-[3-[[6-cyclopentyloxy-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)nc2OC2CCCC2)c(F)cn1.
What is the InChIKey of (3S)-3-[3-[[6-cyclopentyloxy-5-(5-fluoro-2-methoxy-4-pyridinyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid?
The InChIKey is HCURXNAVTZRCMB-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H30FN3O5/c1-35-25-12-23(24(29)15-30-25)27-28(37-20-6-2-3-7-20)32-19(14-31-27)16-36-21-8-4-5-18(11-21)22(13-26(33)34)17-9-10-17/h4-5,8,11-12,14-15,17,20,22H,2-3,6-7,9-10,13,16H2,1H3,(H,33,34)/t22-/m0/s1.
What are the key properties of (3S)-3-[3-[[6-cyclopentyloxy-5-(5-fluoro-2-methoxy-4-pyridinyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid?
(3S)-3-[3-[[6-cyclopentyloxy-5-(5-fluoro-2-methoxy-4-pyridinyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid has a molecular weight of 507.56 g/mol, XLogP of 5.55, 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-cyclopentyloxy-5-(5-fluoro-2-methoxy-4-pyridinyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid is sourced from PubChem (CID 118645401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).