About 1-[[4-[[2-hydroxy-2-(1-methylsulfonylpiperidin-2-yl)ethyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3H-indol-2-one
1-[[4-[[2-hydroxy-2-(1-methylsulfonylpiperidin-2-yl)ethyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3H-indol-2-one (PubChem CID 158445623) has the molecular formula C21H25F3N6O4S
and a molecular weight of 514.53 g/mol. Its IUPAC name is 1-[[4-[[2-hydroxy-2-(1-methylsulfonylpiperidin-2-yl)ethyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3H-indol-2-one.
Molecular Properties
| Compound Name | 1-[[4-[[2-hydroxy-2-(1-methylsulfonylpiperidin-2-yl)ethyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3H-indol-2-one |
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| PubChem CID | 158445623 |
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| Molecular Formula | C21H25F3N6O4S |
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| Molecular Weight | 514.53 g/mol |
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| Exact Mass | 514.16 |
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| IUPAC Name | 1-[[4-[[2-hydroxy-2-(1-methylsulfonylpiperidin-2-yl)ethyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3H-indol-2-one |
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| SMILES | CS(=O)(=O)N1CCCCC1C(O)CNc1nc(NN2C(=O)Cc3ccccc32)ncc1C(F)(F)F |
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| InChI | InChI=1S/C21H25F3N6O4S/c1-35(33,34)29-9-5-4-8-16(29)17(31)12-25-19-14(21(22,23)24)11-26-20(27-19)28-30-15-7-3-2-6-13(15)10-18(30)32/h2-3,6-7,11,16-17,31H,4-5,8-10,12H2,1H3,(H2,25,26,27,28) |
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| InChIKey | HDIWSZOLXDNAMS-UHFFFAOYSA-N |
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| XLogP | 2.00 |
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| TPSA | 127.76 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 514.53 |
| LogP ≤ 5 | 2.00 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 1-[[4-[[2-hydroxy-2-(1-methylsulfonylpiperidin-2-yl)ethyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3H-indol-2-one?
The IUPAC name of 1-[[4-[[2-hydroxy-2-(1-methylsulfonylpiperidin-2-yl)ethyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3H-indol-2-one (CID 158445623) is 1-[[4-[[2-hydroxy-2-(1-methylsulfonylpiperidin-2-yl)ethyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3H-indol-2-one.
What is the SMILES notation for 1-[[4-[[2-hydroxy-2-(1-methylsulfonylpiperidin-2-yl)ethyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3H-indol-2-one?
The canonical SMILES for 1-[[4-[[2-hydroxy-2-(1-methylsulfonylpiperidin-2-yl)ethyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3H-indol-2-one is CS(=O)(=O)N1CCCCC1C(O)CNc1nc(NN2C(=O)Cc3ccccc32)ncc1C(F)(F)F.
What is the InChIKey of 1-[[4-[[2-hydroxy-2-(1-methylsulfonylpiperidin-2-yl)ethyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3H-indol-2-one?
The InChIKey is HDIWSZOLXDNAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N6O4S/c1-35(33,34)29-9-5-4-8-16(29)17(31)12-25-19-14(21(22,23)24)11-26-20(27-19)28-30-15-7-3-2-6-13(15)10-18(30)32/h2-3,6-7,11,16-17,31H,4-5,8-10,12H2,1H3,(H2,25,26,27,28).
What are the key properties of 1-[[4-[[2-hydroxy-2-(1-methylsulfonylpiperidin-2-yl)ethyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3H-indol-2-one?
1-[[4-[[2-hydroxy-2-(1-methylsulfonylpiperidin-2-yl)ethyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3H-indol-2-one has a molecular weight of 514.53 g/mol, XLogP of 2.00, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[[2-hydroxy-2-(1-methylsulfonylpiperidin-2-yl)ethyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3H-indol-2-one is sourced from PubChem (CID 158445623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).