About 2-[2-[2-[2-[[1-(1-acetylpyrrolidin-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide
2-[2-[2-[2-[[1-(1-acetylpyrrolidin-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide (PubChem CID 118336220) has the molecular formula C24H26F3N7O2
and a molecular weight of 501.51 g/mol. Its IUPAC name is 2-[2-[2-[2-[[1-(1-acetylpyrrolidin-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide.
Molecular Properties
| Compound Name | 2-[2-[2-[2-[[1-(1-acetylpyrrolidin-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide |
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| PubChem CID | 118336220 |
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| Molecular Formula | C24H26F3N7O2 |
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| Molecular Weight | 501.51 g/mol |
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| Exact Mass | 501.21 |
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| IUPAC Name | 2-[2-[2-[2-[[1-(1-acetylpyrrolidin-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide |
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| SMILES | CC(=O)N1CCC(n2cc(Nc3ncc(C(F)(F)F)c(CCc4ccccc4CC(N)=O)n3)cn2)C1 |
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| InChI | InChI=1S/C24H26F3N7O2/c1-15(35)33-9-8-19(14-33)34-13-18(11-30-34)31-23-29-12-20(24(25,26)27)21(32-23)7-6-16-4-2-3-5-17(16)10-22(28)36/h2-5,11-13,19H,6-10,14H2,1H3,(H2,28,36)(H,29,31,32) |
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| InChIKey | LMLLIOBZXXKYAM-UHFFFAOYSA-N |
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| XLogP | 3.04 |
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| TPSA | 119.03 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 501.51 |
| LogP ≤ 5 | 3.04 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 2-[2-[2-[2-[[1-(1-acetylpyrrolidin-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide?
The IUPAC name of 2-[2-[2-[2-[[1-(1-acetylpyrrolidin-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide (CID 118336220) is 2-[2-[2-[2-[[1-(1-acetylpyrrolidin-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide.
What is the SMILES notation for 2-[2-[2-[2-[[1-(1-acetylpyrrolidin-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide?
The canonical SMILES for 2-[2-[2-[2-[[1-(1-acetylpyrrolidin-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide is CC(=O)N1CCC(n2cc(Nc3ncc(C(F)(F)F)c(CCc4ccccc4CC(N)=O)n3)cn2)C1.
What is the InChIKey of 2-[2-[2-[2-[[1-(1-acetylpyrrolidin-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide?
The InChIKey is LMLLIOBZXXKYAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N7O2/c1-15(35)33-9-8-19(14-33)34-13-18(11-30-34)31-23-29-12-20(24(25,26)27)21(32-23)7-6-16-4-2-3-5-17(16)10-22(28)36/h2-5,11-13,19H,6-10,14H2,1H3,(H2,28,36)(H,29,31,32).
What are the key properties of 2-[2-[2-[2-[[1-(1-acetylpyrrolidin-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide?
2-[2-[2-[2-[[1-(1-acetylpyrrolidin-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide has a molecular weight of 501.51 g/mol, XLogP of 3.04, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[[1-(1-acetylpyrrolidin-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide is sourced from PubChem (CID 118336220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).