About 7-[3-(2-fluoroethoxy)-4-pyridinyl]-5-methyl-2-[[(2R)-2-methyl-4-methylsulfonylpiperazin-1-yl]methyl]furo[3,2-c]pyridin-4-one
7-[3-(2-fluoroethoxy)-4-pyridinyl]-5-methyl-2-[[(2R)-2-methyl-4-methylsulfonylpiperazin-1-yl]methyl]furo[3,2-c]pyridin-4-one (PubChem CID 86299614) has the molecular formula C22H27FN4O5S
and a molecular weight of 478.55 g/mol. Its IUPAC name is 7-[3-(2-fluoroethoxy)-4-pyridinyl]-5-methyl-2-[[(2R)-2-methyl-4-methylsulfonylpiperazin-1-yl]methyl]furo[3,2-c]pyridin-4-one.
Molecular Properties
| Compound Name | 7-[3-(2-fluoroethoxy)-4-pyridinyl]-5-methyl-2-[[(2R)-2-methyl-4-methylsulfonylpiperazin-1-yl]methyl]furo[3,2-c]pyridin-4-one |
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| PubChem CID | 86299614 |
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| Molecular Formula | C22H27FN4O5S |
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| Molecular Weight | 478.55 g/mol |
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| Exact Mass | 478.17 |
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| IUPAC Name | 7-[3-(2-fluoroethoxy)-4-pyridinyl]-5-methyl-2-[[(2R)-2-methyl-4-methylsulfonylpiperazin-1-yl]methyl]furo[3,2-c]pyridin-4-one |
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| SMILES | C[C@@H]1CN(S(C)(=O)=O)CCN1Cc1cc2c(=O)n(C)cc(-c3ccncc3OCCF)c2o1 |
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| InChI | InChI=1S/C22H27FN4O5S/c1-15-12-27(33(3,29)30)8-7-26(15)13-16-10-18-21(32-16)19(14-25(2)22(18)28)17-4-6-24-11-20(17)31-9-5-23/h4,6,10-11,14-15H,5,7-9,12-13H2,1-3H3/t15-/m1/s1 |
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| InChIKey | DOVCDUXMNSLCHD-OAHLLOKOSA-N |
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| XLogP | 2.01 |
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| TPSA | 97.88 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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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 |
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| MW ≤ 500 | 478.55 |
| LogP ≤ 5 | 2.01 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 7-[3-(2-fluoroethoxy)-4-pyridinyl]-5-methyl-2-[[(2R)-2-methyl-4-methylsulfonylpiperazin-1-yl]methyl]furo[3,2-c]pyridin-4-one?
The IUPAC name of 7-[3-(2-fluoroethoxy)-4-pyridinyl]-5-methyl-2-[[(2R)-2-methyl-4-methylsulfonylpiperazin-1-yl]methyl]furo[3,2-c]pyridin-4-one (CID 86299614) is 7-[3-(2-fluoroethoxy)-4-pyridinyl]-5-methyl-2-[[(2R)-2-methyl-4-methylsulfonylpiperazin-1-yl]methyl]furo[3,2-c]pyridin-4-one.
What is the SMILES notation for 7-[3-(2-fluoroethoxy)-4-pyridinyl]-5-methyl-2-[[(2R)-2-methyl-4-methylsulfonylpiperazin-1-yl]methyl]furo[3,2-c]pyridin-4-one?
The canonical SMILES for 7-[3-(2-fluoroethoxy)-4-pyridinyl]-5-methyl-2-[[(2R)-2-methyl-4-methylsulfonylpiperazin-1-yl]methyl]furo[3,2-c]pyridin-4-one is C[C@@H]1CN(S(C)(=O)=O)CCN1Cc1cc2c(=O)n(C)cc(-c3ccncc3OCCF)c2o1.
What is the InChIKey of 7-[3-(2-fluoroethoxy)-4-pyridinyl]-5-methyl-2-[[(2R)-2-methyl-4-methylsulfonylpiperazin-1-yl]methyl]furo[3,2-c]pyridin-4-one?
The InChIKey is DOVCDUXMNSLCHD-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H27FN4O5S/c1-15-12-27(33(3,29)30)8-7-26(15)13-16-10-18-21(32-16)19(14-25(2)22(18)28)17-4-6-24-11-20(17)31-9-5-23/h4,6,10-11,14-15H,5,7-9,12-13H2,1-3H3/t15-/m1/s1.
What are the key properties of 7-[3-(2-fluoroethoxy)-4-pyridinyl]-5-methyl-2-[[(2R)-2-methyl-4-methylsulfonylpiperazin-1-yl]methyl]furo[3,2-c]pyridin-4-one?
7-[3-(2-fluoroethoxy)-4-pyridinyl]-5-methyl-2-[[(2R)-2-methyl-4-methylsulfonylpiperazin-1-yl]methyl]furo[3,2-c]pyridin-4-one has a molecular weight of 478.55 g/mol, XLogP of 2.01, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(2-fluoroethoxy)-4-pyridinyl]-5-methyl-2-[[(2R)-2-methyl-4-methylsulfonylpiperazin-1-yl]methyl]furo[3,2-c]pyridin-4-one is sourced from PubChem (CID 86299614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).