About N-[3-[2-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
N-[3-[2-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 46883716) has the molecular formula C29H26F3N7O
and a molecular weight of 545.57 g/mol. Its IUPAC name is N-[3-[2-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide.
Molecular Properties
| Compound Name | N-[3-[2-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide |
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| PubChem CID | 46883716 |
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| Molecular Formula | C29H26F3N7O |
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| Molecular Weight | 545.57 g/mol |
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| Exact Mass | 545.22 |
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| IUPAC Name | N-[3-[2-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide |
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| SMILES | CN(C)CCNc1cc(-c2cc3nccc(-c4cccc(NC(=O)c5cccc(C(F)(F)F)c5)c4)n3n2)ccn1 |
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| InChI | InChI=1S/C29H26F3N7O/c1-38(2)14-13-34-26-17-19(9-11-33-26)24-18-27-35-12-10-25(39(27)37-24)20-5-4-8-23(16-20)36-28(40)21-6-3-7-22(15-21)29(30,31)32/h3-12,15-18H,13-14H2,1-2H3,(H,33,34)(H,36,40) |
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| InChIKey | JJZMISIQDYXLAI-UHFFFAOYSA-N |
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| XLogP | 5.70 |
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| TPSA | 87.45 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 | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 545.57 |
| LogP ≤ 5 | 5.70 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of N-[3-[2-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[2-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide (CID 46883716) is N-[3-[2-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[2-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[2-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide is CN(C)CCNc1cc(-c2cc3nccc(-c4cccc(NC(=O)c5cccc(C(F)(F)F)c5)c4)n3n2)ccn1.
What is the InChIKey of N-[3-[2-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is JJZMISIQDYXLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N7O/c1-38(2)14-13-34-26-17-19(9-11-33-26)24-18-27-35-12-10-25(39(27)37-24)20-5-4-8-23(16-20)36-28(40)21-6-3-7-22(15-21)29(30,31)32/h3-12,15-18H,13-14H2,1-2H3,(H,33,34)(H,36,40).
What are the key properties of N-[3-[2-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?
N-[3-[2-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 545.57 g/mol, XLogP of 5.70, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 46883716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).