About [1-(1-bicyclo[2.2.1]heptanylmethyl)-6-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-2H-pyridin-5-yl] hydrogen carbonate
[1-(1-bicyclo[2.2.1]heptanylmethyl)-6-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-2H-pyridin-5-yl] hydrogen carbonate (PubChem CID 67133638) has the molecular formula C23H26F3NO3S
and a molecular weight of 453.53 g/mol. Its IUPAC name is [1-(1-bicyclo[2.2.1]heptanylmethyl)-6-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-2H-pyridin-5-yl] hydrogen carbonate.
Molecular Properties
| Compound Name | [1-(1-bicyclo[2.2.1]heptanylmethyl)-6-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-2H-pyridin-5-yl] hydrogen carbonate |
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| PubChem CID | 67133638 |
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| Molecular Formula | C23H26F3NO3S |
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| Molecular Weight | 453.53 g/mol |
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| Exact Mass | 453.16 |
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| IUPAC Name | [1-(1-bicyclo[2.2.1]heptanylmethyl)-6-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-2H-pyridin-5-yl] hydrogen carbonate |
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| SMILES | O=C(O)OC1=C(SCCC(F)(F)c2ccc(F)cc2)N(CC23CCC(CC2)C3)CC=C1 |
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| InChI | InChI=1S/C23H26F3NO3S/c24-18-5-3-17(4-6-18)23(25,26)11-13-31-20-19(30-21(28)29)2-1-12-27(20)15-22-9-7-16(14-22)8-10-22/h1-6,16H,7-15H2,(H,28,29) |
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| InChIKey | JSLBTMYCQITGIE-UHFFFAOYSA-N |
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| XLogP | 6.36 |
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| TPSA | 49.77 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 453.53 |
| LogP ≤ 5 | 6.36 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of [1-(1-bicyclo[2.2.1]heptanylmethyl)-6-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-2H-pyridin-5-yl] hydrogen carbonate?
The IUPAC name of [1-(1-bicyclo[2.2.1]heptanylmethyl)-6-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-2H-pyridin-5-yl] hydrogen carbonate (CID 67133638) is [1-(1-bicyclo[2.2.1]heptanylmethyl)-6-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-2H-pyridin-5-yl] hydrogen carbonate.
What is the SMILES notation for [1-(1-bicyclo[2.2.1]heptanylmethyl)-6-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-2H-pyridin-5-yl] hydrogen carbonate?
The canonical SMILES for [1-(1-bicyclo[2.2.1]heptanylmethyl)-6-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-2H-pyridin-5-yl] hydrogen carbonate is O=C(O)OC1=C(SCCC(F)(F)c2ccc(F)cc2)N(CC23CCC(CC2)C3)CC=C1.
What is the InChIKey of [1-(1-bicyclo[2.2.1]heptanylmethyl)-6-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-2H-pyridin-5-yl] hydrogen carbonate?
The InChIKey is JSLBTMYCQITGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3NO3S/c24-18-5-3-17(4-6-18)23(25,26)11-13-31-20-19(30-21(28)29)2-1-12-27(20)15-22-9-7-16(14-22)8-10-22/h1-6,16H,7-15H2,(H,28,29).
What are the key properties of [1-(1-bicyclo[2.2.1]heptanylmethyl)-6-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-2H-pyridin-5-yl] hydrogen carbonate?
[1-(1-bicyclo[2.2.1]heptanylmethyl)-6-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-2H-pyridin-5-yl] hydrogen carbonate has a molecular weight of 453.53 g/mol, XLogP of 6.36, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1-bicyclo[2.2.1]heptanylmethyl)-6-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-2H-pyridin-5-yl] hydrogen carbonate is sourced from PubChem (CID 67133638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).