About (2S)-1-[3-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-1H-pyrazol-5-yl]propan-2-ol
(2S)-1-[3-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-1H-pyrazol-5-yl]propan-2-ol (PubChem CID 141487754) has the molecular formula C26H33F2N5O2
and a molecular weight of 485.58 g/mol. Its IUPAC name is (2S)-1-[3-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-1H-pyrazol-5-yl]propan-2-ol.
Molecular Properties
| Compound Name | (2S)-1-[3-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-1H-pyrazol-5-yl]propan-2-ol |
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| PubChem CID | 141487754 |
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| Molecular Formula | C26H33F2N5O2 |
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| Molecular Weight | 485.58 g/mol |
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| Exact Mass | 485.26 |
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| IUPAC Name | (2S)-1-[3-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-1H-pyrazol-5-yl]propan-2-ol |
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| SMILES | CCc1cnc(N2CCC(CCCOc3cc(F)c(-c4cc(C[C@H](C)O)[nH]n4)c(F)c3)CC2)nc1 |
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| InChI | InChI=1S/C26H33F2N5O2/c1-3-18-15-29-26(30-16-18)33-8-6-19(7-9-33)5-4-10-35-21-13-22(27)25(23(28)14-21)24-12-20(31-32-24)11-17(2)34/h12-17,19,34H,3-11H2,1-2H3,(H,31,32)/t17-/m0/s1 |
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| InChIKey | OLHTXPJAJPHARQ-KRWDZBQOSA-N |
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| XLogP | 4.71 |
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| TPSA | 87.16 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 485.58 |
| LogP ≤ 5 | 4.71 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Analyze (2S)-1-[3-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-1H-pyrazol-5-yl]propan-2-ol with MolForge
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Frequently Asked Questions
What is the IUPAC name of (2S)-1-[3-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-1H-pyrazol-5-yl]propan-2-ol?
The IUPAC name of (2S)-1-[3-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-1H-pyrazol-5-yl]propan-2-ol (CID 141487754) is (2S)-1-[3-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-1H-pyrazol-5-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-[3-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-1H-pyrazol-5-yl]propan-2-ol?
The canonical SMILES for (2S)-1-[3-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-1H-pyrazol-5-yl]propan-2-ol is CCc1cnc(N2CCC(CCCOc3cc(F)c(-c4cc(C[C@H](C)O)[nH]n4)c(F)c3)CC2)nc1.
What is the InChIKey of (2S)-1-[3-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-1H-pyrazol-5-yl]propan-2-ol?
The InChIKey is OLHTXPJAJPHARQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H33F2N5O2/c1-3-18-15-29-26(30-16-18)33-8-6-19(7-9-33)5-4-10-35-21-13-22(27)25(23(28)14-21)24-12-20(31-32-24)11-17(2)34/h12-17,19,34H,3-11H2,1-2H3,(H,31,32)/t17-/m0/s1.
What are the key properties of (2S)-1-[3-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-1H-pyrazol-5-yl]propan-2-ol?
(2S)-1-[3-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-1H-pyrazol-5-yl]propan-2-ol has a molecular weight of 485.58 g/mol, XLogP of 4.71, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-1H-pyrazol-5-yl]propan-2-ol is sourced from PubChem (CID 141487754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).