About acetic acid;1-[[4-[5-(3,3-difluoropiperidin-1-yl)-4-ethylpyrimidin-2-yl]-1-methylpyrazol-5-yl]methyl]-5-propylpyrimidin-2-one
acetic acid;1-[[4-[5-(3,3-difluoropiperidin-1-yl)-4-ethylpyrimidin-2-yl]-1-methylpyrazol-5-yl]methyl]-5-propylpyrimidin-2-one (PubChem CID 162729931) has the molecular formula C25H33F2N7O3
and a molecular weight of 517.58 g/mol. Its IUPAC name is acetic acid;1-[[4-[5-(3,3-difluoropiperidin-1-yl)-4-ethylpyrimidin-2-yl]-1-methylpyrazol-5-yl]methyl]-5-propylpyrimidin-2-one.
Molecular Properties
| Compound Name | acetic acid;1-[[4-[5-(3,3-difluoropiperidin-1-yl)-4-ethylpyrimidin-2-yl]-1-methylpyrazol-5-yl]methyl]-5-propylpyrimidin-2-one |
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| PubChem CID | 162729931 |
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| Molecular Formula | C25H33F2N7O3 |
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| Molecular Weight | 517.58 g/mol |
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| Exact Mass | 517.26 |
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| IUPAC Name | acetic acid;1-[[4-[5-(3,3-difluoropiperidin-1-yl)-4-ethylpyrimidin-2-yl]-1-methylpyrazol-5-yl]methyl]-5-propylpyrimidin-2-one |
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| SMILES | CC(=O)O.CCCc1cnc(=O)n(Cc2c(-c3ncc(N4CCCC(F)(F)C4)c(CC)n3)cnn2C)c1 |
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| InChI | InChI=1S/C23H29F2N7O.C2H4O2/c1-4-7-16-10-27-22(33)32(13-16)14-20-17(11-28-30(20)3)21-26-12-19(18(5-2)29-21)31-9-6-8-23(24,25)15-31;1-2(3)4/h10-13H,4-9,14-15H2,1-3H3;1H3,(H,3,4) |
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| InChIKey | ZNVICXXYSGCLIV-UHFFFAOYSA-N |
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| XLogP | 3.32 |
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| TPSA | 119.03 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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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 | 517.58 |
| LogP ≤ 5 | 3.32 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of acetic acid;1-[[4-[5-(3,3-difluoropiperidin-1-yl)-4-ethylpyrimidin-2-yl]-1-methylpyrazol-5-yl]methyl]-5-propylpyrimidin-2-one?
The IUPAC name of acetic acid;1-[[4-[5-(3,3-difluoropiperidin-1-yl)-4-ethylpyrimidin-2-yl]-1-methylpyrazol-5-yl]methyl]-5-propylpyrimidin-2-one (CID 162729931) is acetic acid;1-[[4-[5-(3,3-difluoropiperidin-1-yl)-4-ethylpyrimidin-2-yl]-1-methylpyrazol-5-yl]methyl]-5-propylpyrimidin-2-one.
What is the SMILES notation for acetic acid;1-[[4-[5-(3,3-difluoropiperidin-1-yl)-4-ethylpyrimidin-2-yl]-1-methylpyrazol-5-yl]methyl]-5-propylpyrimidin-2-one?
The canonical SMILES for acetic acid;1-[[4-[5-(3,3-difluoropiperidin-1-yl)-4-ethylpyrimidin-2-yl]-1-methylpyrazol-5-yl]methyl]-5-propylpyrimidin-2-one is CC(=O)O.CCCc1cnc(=O)n(Cc2c(-c3ncc(N4CCCC(F)(F)C4)c(CC)n3)cnn2C)c1.
What is the InChIKey of acetic acid;1-[[4-[5-(3,3-difluoropiperidin-1-yl)-4-ethylpyrimidin-2-yl]-1-methylpyrazol-5-yl]methyl]-5-propylpyrimidin-2-one?
The InChIKey is ZNVICXXYSGCLIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F2N7O.C2H4O2/c1-4-7-16-10-27-22(33)32(13-16)14-20-17(11-28-30(20)3)21-26-12-19(18(5-2)29-21)31-9-6-8-23(24,25)15-31;1-2(3)4/h10-13H,4-9,14-15H2,1-3H3;1H3,(H,3,4).
What are the key properties of acetic acid;1-[[4-[5-(3,3-difluoropiperidin-1-yl)-4-ethylpyrimidin-2-yl]-1-methylpyrazol-5-yl]methyl]-5-propylpyrimidin-2-one?
acetic acid;1-[[4-[5-(3,3-difluoropiperidin-1-yl)-4-ethylpyrimidin-2-yl]-1-methylpyrazol-5-yl]methyl]-5-propylpyrimidin-2-one has a molecular weight of 517.58 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1-[[4-[5-(3,3-difluoropiperidin-1-yl)-4-ethylpyrimidin-2-yl]-1-methylpyrazol-5-yl]methyl]-5-propylpyrimidin-2-one is sourced from PubChem (CID 162729931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).