About 1-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-[6-(1-propan-2-ylsulfonylpiperidin-4-yl)-3-pyridinyl]ethanone
1-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-[6-(1-propan-2-ylsulfonylpiperidin-4-yl)-3-pyridinyl]ethanone (PubChem CID 160891064) has the molecular formula C25H28F3N5O3S
and a molecular weight of 535.59 g/mol. Its IUPAC name is 1-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-[6-(1-propan-2-ylsulfonylpiperidin-4-yl)-3-pyridinyl]ethanone.
Molecular Properties
| Compound Name | 1-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-[6-(1-propan-2-ylsulfonylpiperidin-4-yl)-3-pyridinyl]ethanone |
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| PubChem CID | 160891064 |
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| Molecular Formula | C25H28F3N5O3S |
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| Molecular Weight | 535.59 g/mol |
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| Exact Mass | 535.19 |
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| IUPAC Name | 1-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-[6-(1-propan-2-ylsulfonylpiperidin-4-yl)-3-pyridinyl]ethanone |
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| SMILES | Cc1c(C(=O)Cc2ccc(C3CCN(S(=O)(=O)C(C)C)CC3)nc2)cnn1-c1ccc(C(F)(F)F)cn1 |
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| InChI | InChI=1S/C25H28F3N5O3S/c1-16(2)37(35,36)32-10-8-19(9-11-32)22-6-4-18(13-29-22)12-23(34)21-15-31-33(17(21)3)24-7-5-20(14-30-24)25(26,27)28/h4-7,13-16,19H,8-12H2,1-3H3 |
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| InChIKey | SOGTVRXYRCMOMW-UHFFFAOYSA-N |
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| XLogP | 4.33 |
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| TPSA | 98.05 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 535.59 |
| LogP ≤ 5 | 4.33 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 1-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-[6-(1-propan-2-ylsulfonylpiperidin-4-yl)-3-pyridinyl]ethanone?
The IUPAC name of 1-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-[6-(1-propan-2-ylsulfonylpiperidin-4-yl)-3-pyridinyl]ethanone (CID 160891064) is 1-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-[6-(1-propan-2-ylsulfonylpiperidin-4-yl)-3-pyridinyl]ethanone.
What is the SMILES notation for 1-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-[6-(1-propan-2-ylsulfonylpiperidin-4-yl)-3-pyridinyl]ethanone?
The canonical SMILES for 1-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-[6-(1-propan-2-ylsulfonylpiperidin-4-yl)-3-pyridinyl]ethanone is Cc1c(C(=O)Cc2ccc(C3CCN(S(=O)(=O)C(C)C)CC3)nc2)cnn1-c1ccc(C(F)(F)F)cn1.
What is the InChIKey of 1-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-[6-(1-propan-2-ylsulfonylpiperidin-4-yl)-3-pyridinyl]ethanone?
The InChIKey is SOGTVRXYRCMOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N5O3S/c1-16(2)37(35,36)32-10-8-19(9-11-32)22-6-4-18(13-29-22)12-23(34)21-15-31-33(17(21)3)24-7-5-20(14-30-24)25(26,27)28/h4-7,13-16,19H,8-12H2,1-3H3.
What are the key properties of 1-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-[6-(1-propan-2-ylsulfonylpiperidin-4-yl)-3-pyridinyl]ethanone?
1-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-[6-(1-propan-2-ylsulfonylpiperidin-4-yl)-3-pyridinyl]ethanone has a molecular weight of 535.59 g/mol, XLogP of 4.33, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-4-yl]-2-[6-(1-propan-2-ylsulfonylpiperidin-4-yl)-3-pyridinyl]ethanone is sourced from PubChem (CID 160891064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).