About N-[4-[[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)benzamide
N-[4-[[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)benzamide (PubChem CID 122525738) has the molecular formula C27H27F3N8O
and a molecular weight of 536.56 g/mol. Its IUPAC name is N-[4-[[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)benzamide.
Molecular Properties
| Compound Name | N-[4-[[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)benzamide |
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| PubChem CID | 122525738 |
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| Molecular Formula | C27H27F3N8O |
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| Molecular Weight | 536.56 g/mol |
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| Exact Mass | 536.23 |
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| IUPAC Name | N-[4-[[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)benzamide |
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| SMILES | Cc1cc(Nc2ccnc(N3CCN(Cc4ccc(NC(=O)c5ccccc5C(F)(F)F)cc4)CC3)n2)n[nH]1 |
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| InChI | InChI=1S/C27H27F3N8O/c1-18-16-24(36-35-18)33-23-10-11-31-26(34-23)38-14-12-37(13-15-38)17-19-6-8-20(9-7-19)32-25(39)21-4-2-3-5-22(21)27(28,29)30/h2-11,16H,12-15,17H2,1H3,(H,32,39)(H2,31,33,34,35,36) |
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| InChIKey | ZXSSHXVFEIZCAJ-UHFFFAOYSA-N |
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| XLogP | 4.85 |
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| TPSA | 102.07 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 536.56 |
| LogP ≤ 5 | 4.85 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of N-[4-[[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-[[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)benzamide (CID 122525738) is N-[4-[[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-[[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-[[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)benzamide is Cc1cc(Nc2ccnc(N3CCN(Cc4ccc(NC(=O)c5ccccc5C(F)(F)F)cc4)CC3)n2)n[nH]1.
What is the InChIKey of N-[4-[[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)benzamide?
The InChIKey is ZXSSHXVFEIZCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N8O/c1-18-16-24(36-35-18)33-23-10-11-31-26(34-23)38-14-12-37(13-15-38)17-19-6-8-20(9-7-19)32-25(39)21-4-2-3-5-22(21)27(28,29)30/h2-11,16H,12-15,17H2,1H3,(H,32,39)(H2,31,33,34,35,36).
What are the key properties of N-[4-[[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)benzamide?
N-[4-[[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)benzamide has a molecular weight of 536.56 g/mol, XLogP of 4.85, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazin-1-yl]methyl]phenyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 122525738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).