About (1S,5S)-8-cyclopropylsulfonyl-3-[5-methyl-6-[[2-(trifluoromethyl)-3-pyridinyl]oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane
(1S,5S)-8-cyclopropylsulfonyl-3-[5-methyl-6-[[2-(trifluoromethyl)-3-pyridinyl]oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane (PubChem CID 54581627) has the molecular formula C21H23F3N4O4S
and a molecular weight of 484.50 g/mol. Its IUPAC name is (1S,5S)-8-cyclopropylsulfonyl-3-[5-methyl-6-[[2-(trifluoromethyl)-3-pyridinyl]oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane.
Molecular Properties
| Compound Name | (1S,5S)-8-cyclopropylsulfonyl-3-[5-methyl-6-[[2-(trifluoromethyl)-3-pyridinyl]oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane |
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| PubChem CID | 54581627 |
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| Molecular Formula | C21H23F3N4O4S |
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| Molecular Weight | 484.50 g/mol |
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| Exact Mass | 484.14 |
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| IUPAC Name | (1S,5S)-8-cyclopropylsulfonyl-3-[5-methyl-6-[[2-(trifluoromethyl)-3-pyridinyl]oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane |
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| SMILES | Cc1c(Oc2cccnc2C(F)(F)F)ncnc1OC1C[C@@H]2CC[C@@H](C1)N2S(=O)(=O)C1CC1 |
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| InChI | InChI=1S/C21H23F3N4O4S/c1-12-19(26-11-27-20(12)32-17-3-2-8-25-18(17)21(22,23)24)31-15-9-13-4-5-14(10-15)28(13)33(29,30)16-6-7-16/h2-3,8,11,13-16H,4-7,9-10H2,1H3/t13-,14-/m0/s1 |
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| InChIKey | ZBIFPWPJYZVCIM-KBPBESRZSA-N |
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| XLogP | 3.86 |
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| TPSA | 94.51 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 33 |
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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 | 484.50 |
| LogP ≤ 5 | 3.86 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze (1S,5S)-8-cyclopropylsulfonyl-3-[5-methyl-6-[[2-(trifluoromethyl)-3-pyridinyl]oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane with MolForge
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Frequently Asked Questions
What is the IUPAC name of (1S,5S)-8-cyclopropylsulfonyl-3-[5-methyl-6-[[2-(trifluoromethyl)-3-pyridinyl]oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane?
The IUPAC name of (1S,5S)-8-cyclopropylsulfonyl-3-[5-methyl-6-[[2-(trifluoromethyl)-3-pyridinyl]oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane (CID 54581627) is (1S,5S)-8-cyclopropylsulfonyl-3-[5-methyl-6-[[2-(trifluoromethyl)-3-pyridinyl]oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1S,5S)-8-cyclopropylsulfonyl-3-[5-methyl-6-[[2-(trifluoromethyl)-3-pyridinyl]oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (1S,5S)-8-cyclopropylsulfonyl-3-[5-methyl-6-[[2-(trifluoromethyl)-3-pyridinyl]oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane is Cc1c(Oc2cccnc2C(F)(F)F)ncnc1OC1C[C@@H]2CC[C@@H](C1)N2S(=O)(=O)C1CC1.
What is the InChIKey of (1S,5S)-8-cyclopropylsulfonyl-3-[5-methyl-6-[[2-(trifluoromethyl)-3-pyridinyl]oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane?
The InChIKey is ZBIFPWPJYZVCIM-KBPBESRZSA-N. The full InChI is InChI=1S/C21H23F3N4O4S/c1-12-19(26-11-27-20(12)32-17-3-2-8-25-18(17)21(22,23)24)31-15-9-13-4-5-14(10-15)28(13)33(29,30)16-6-7-16/h2-3,8,11,13-16H,4-7,9-10H2,1H3/t13-,14-/m0/s1.
What are the key properties of (1S,5S)-8-cyclopropylsulfonyl-3-[5-methyl-6-[[2-(trifluoromethyl)-3-pyridinyl]oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane?
(1S,5S)-8-cyclopropylsulfonyl-3-[5-methyl-6-[[2-(trifluoromethyl)-3-pyridinyl]oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane has a molecular weight of 484.50 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-8-cyclopropylsulfonyl-3-[5-methyl-6-[[2-(trifluoromethyl)-3-pyridinyl]oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 54581627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).