About 3-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenylimidazo[1,5-a]pyrimidine-6-carboxylic acid
3-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenylimidazo[1,5-a]pyrimidine-6-carboxylic acid (PubChem CID 122604067) has the molecular formula C25H16F4N6O3
and a molecular weight of 524.43 g/mol. Its IUPAC name is 3-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenylimidazo[1,5-a]pyrimidine-6-carboxylic acid.
Molecular Properties
| Compound Name | 3-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenylimidazo[1,5-a]pyrimidine-6-carboxylic acid |
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| PubChem CID | 122604067 |
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| Molecular Formula | C25H16F4N6O3 |
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| Molecular Weight | 524.43 g/mol |
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| Exact Mass | 524.12 |
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| IUPAC Name | 3-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenylimidazo[1,5-a]pyrimidine-6-carboxylic acid |
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| SMILES | Cn1ccc(-c2cc(C(=O)Nc3cn4c(C(=O)O)ncc4nc3-c3ccccc3)c(F)cc2C(F)(F)F)n1 |
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| InChI | InChI=1S/C25H16F4N6O3/c1-34-8-7-18(33-34)14-9-15(17(26)10-16(14)25(27,28)29)23(36)31-19-12-35-20(11-30-22(35)24(37)38)32-21(19)13-5-3-2-4-6-13/h2-12H,1H3,(H,31,36)(H,37,38) |
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| InChIKey | VRXIYOBGUOOILE-UHFFFAOYSA-N |
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| XLogP | 4.91 |
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| TPSA | 114.41 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 524.43 |
| LogP ≤ 5 | 4.91 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 3-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenylimidazo[1,5-a]pyrimidine-6-carboxylic acid?
The IUPAC name of 3-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenylimidazo[1,5-a]pyrimidine-6-carboxylic acid (CID 122604067) is 3-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenylimidazo[1,5-a]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 3-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenylimidazo[1,5-a]pyrimidine-6-carboxylic acid?
The canonical SMILES for 3-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenylimidazo[1,5-a]pyrimidine-6-carboxylic acid is Cn1ccc(-c2cc(C(=O)Nc3cn4c(C(=O)O)ncc4nc3-c3ccccc3)c(F)cc2C(F)(F)F)n1.
What is the InChIKey of 3-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenylimidazo[1,5-a]pyrimidine-6-carboxylic acid?
The InChIKey is VRXIYOBGUOOILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F4N6O3/c1-34-8-7-18(33-34)14-9-15(17(26)10-16(14)25(27,28)29)23(36)31-19-12-35-20(11-30-22(35)24(37)38)32-21(19)13-5-3-2-4-6-13/h2-12H,1H3,(H,31,36)(H,37,38).
What are the key properties of 3-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenylimidazo[1,5-a]pyrimidine-6-carboxylic acid?
3-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenylimidazo[1,5-a]pyrimidine-6-carboxylic acid has a molecular weight of 524.43 g/mol, XLogP of 4.91, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-2-phenylimidazo[1,5-a]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 122604067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).