About [(2S)-1-fluoropropan-2-yl] 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate
[(2S)-1-fluoropropan-2-yl] 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 118711218) has the molecular formula C20H24F2N4O6S
and a molecular weight of 486.50 g/mol. Its IUPAC name is [(2S)-1-fluoropropan-2-yl] 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate.
Molecular Properties
| Compound Name | [(2S)-1-fluoropropan-2-yl] 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate |
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| PubChem CID | 118711218 |
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| Molecular Formula | C20H24F2N4O6S |
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| Molecular Weight | 486.50 g/mol |
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| Exact Mass | 486.14 |
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| IUPAC Name | [(2S)-1-fluoropropan-2-yl] 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate |
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| SMILES | Cc1nc(S(C)(=O)=O)ccc1Oc1ncnc(OC2CCN(C(=O)O[C@@H](C)CF)CC2)c1F |
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| InChI | InChI=1S/C20H24F2N4O6S/c1-12(10-21)30-20(27)26-8-6-14(7-9-26)31-18-17(22)19(24-11-23-18)32-15-4-5-16(25-13(15)2)33(3,28)29/h4-5,11-12,14H,6-10H2,1-3H3/t12-/m0/s1 |
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| InChIKey | BKEOSKPDNQWDSX-LBPRGKRZSA-N |
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| XLogP | 2.85 |
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| TPSA | 120.81 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 7 |
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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 |
|---|
| MW ≤ 500 | 486.50 |
| LogP ≤ 5 | 2.85 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of [(2S)-1-fluoropropan-2-yl] 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of [(2S)-1-fluoropropan-2-yl] 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 118711218) is [(2S)-1-fluoropropan-2-yl] 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for [(2S)-1-fluoropropan-2-yl] 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for [(2S)-1-fluoropropan-2-yl] 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate is Cc1nc(S(C)(=O)=O)ccc1Oc1ncnc(OC2CCN(C(=O)O[C@@H](C)CF)CC2)c1F.
What is the InChIKey of [(2S)-1-fluoropropan-2-yl] 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is BKEOSKPDNQWDSX-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H24F2N4O6S/c1-12(10-21)30-20(27)26-8-6-14(7-9-26)31-18-17(22)19(24-11-23-18)32-15-4-5-16(25-13(15)2)33(3,28)29/h4-5,11-12,14H,6-10H2,1-3H3/t12-/m0/s1.
What are the key properties of [(2S)-1-fluoropropan-2-yl] 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
[(2S)-1-fluoropropan-2-yl] 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 486.50 g/mol, XLogP of 2.85, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-fluoropropan-2-yl] 4-[5-fluoro-6-[(2-methyl-6-methylsulfonyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 118711218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).