About [6-(3-chloro-2-fluoro-4-pyridinyl)-5-methyl-3-(4-pentyl-3,6-dihydro-2H-pyridin-1-yl)pyrazin-2-yl]methanol
[6-(3-chloro-2-fluoro-4-pyridinyl)-5-methyl-3-(4-pentyl-3,6-dihydro-2H-pyridin-1-yl)pyrazin-2-yl]methanol (PubChem CID 139309643) has the molecular formula C21H26ClFN4O
and a molecular weight of 404.92 g/mol. Its IUPAC name is [6-(3-chloro-2-fluoro-4-pyridinyl)-5-methyl-3-(4-pentyl-3,6-dihydro-2H-pyridin-1-yl)pyrazin-2-yl]methanol.
Molecular Properties
| Compound Name | [6-(3-chloro-2-fluoro-4-pyridinyl)-5-methyl-3-(4-pentyl-3,6-dihydro-2H-pyridin-1-yl)pyrazin-2-yl]methanol |
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| PubChem CID | 139309643 |
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| Molecular Formula | C21H26ClFN4O |
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| Molecular Weight | 404.92 g/mol |
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| Exact Mass | 404.18 |
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| IUPAC Name | [6-(3-chloro-2-fluoro-4-pyridinyl)-5-methyl-3-(4-pentyl-3,6-dihydro-2H-pyridin-1-yl)pyrazin-2-yl]methanol |
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| SMILES | CCCCCC1=CCN(c2nc(C)c(-c3ccnc(F)c3Cl)nc2CO)CC1 |
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| InChI | InChI=1S/C21H26ClFN4O/c1-3-4-5-6-15-8-11-27(12-9-15)21-17(13-28)26-19(14(2)25-21)16-7-10-24-20(23)18(16)22/h7-8,10,28H,3-6,9,11-13H2,1-2H3 |
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| InChIKey | IBYMQUSUSBODQB-UHFFFAOYSA-N |
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| XLogP | 4.85 |
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| TPSA | 62.14 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 28 |
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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 | 404.92 |
| LogP ≤ 5 | 4.85 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [6-(3-chloro-2-fluoro-4-pyridinyl)-5-methyl-3-(4-pentyl-3,6-dihydro-2H-pyridin-1-yl)pyrazin-2-yl]methanol?
The IUPAC name of [6-(3-chloro-2-fluoro-4-pyridinyl)-5-methyl-3-(4-pentyl-3,6-dihydro-2H-pyridin-1-yl)pyrazin-2-yl]methanol (CID 139309643) is [6-(3-chloro-2-fluoro-4-pyridinyl)-5-methyl-3-(4-pentyl-3,6-dihydro-2H-pyridin-1-yl)pyrazin-2-yl]methanol.
What is the SMILES notation for [6-(3-chloro-2-fluoro-4-pyridinyl)-5-methyl-3-(4-pentyl-3,6-dihydro-2H-pyridin-1-yl)pyrazin-2-yl]methanol?
The canonical SMILES for [6-(3-chloro-2-fluoro-4-pyridinyl)-5-methyl-3-(4-pentyl-3,6-dihydro-2H-pyridin-1-yl)pyrazin-2-yl]methanol is CCCCCC1=CCN(c2nc(C)c(-c3ccnc(F)c3Cl)nc2CO)CC1.
What is the InChIKey of [6-(3-chloro-2-fluoro-4-pyridinyl)-5-methyl-3-(4-pentyl-3,6-dihydro-2H-pyridin-1-yl)pyrazin-2-yl]methanol?
The InChIKey is IBYMQUSUSBODQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClFN4O/c1-3-4-5-6-15-8-11-27(12-9-15)21-17(13-28)26-19(14(2)25-21)16-7-10-24-20(23)18(16)22/h7-8,10,28H,3-6,9,11-13H2,1-2H3.
What are the key properties of [6-(3-chloro-2-fluoro-4-pyridinyl)-5-methyl-3-(4-pentyl-3,6-dihydro-2H-pyridin-1-yl)pyrazin-2-yl]methanol?
[6-(3-chloro-2-fluoro-4-pyridinyl)-5-methyl-3-(4-pentyl-3,6-dihydro-2H-pyridin-1-yl)pyrazin-2-yl]methanol has a molecular weight of 404.92 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3-chloro-2-fluoro-4-pyridinyl)-5-methyl-3-(4-pentyl-3,6-dihydro-2H-pyridin-1-yl)pyrazin-2-yl]methanol is sourced from PubChem (CID 139309643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).