About 1-[[5-[4-[[1-pyridin-2-yl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid
1-[[5-[4-[[1-pyridin-2-yl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid (PubChem CID 151767478) has the molecular formula C26H20F3N5O4
and a molecular weight of 523.47 g/mol. Its IUPAC name is 1-[[5-[4-[[1-pyridin-2-yl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid.
Molecular Properties
| Compound Name | 1-[[5-[4-[[1-pyridin-2-yl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid |
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| PubChem CID | 151767478 |
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| Molecular Formula | C26H20F3N5O4 |
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| Molecular Weight | 523.47 g/mol |
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| Exact Mass | 523.15 |
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| IUPAC Name | 1-[[5-[4-[[1-pyridin-2-yl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid |
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| SMILES | O=C(Nc1ccc(-c2ccc(OCC3(C(=O)O)CC3)nc2)cc1)c1cn(-c2ccccn2)nc1C(F)(F)F |
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| InChI | InChI=1S/C26H20F3N5O4/c27-26(28,29)22-19(14-34(33-22)20-3-1-2-12-30-20)23(35)32-18-7-4-16(5-8-18)17-6-9-21(31-13-17)38-15-25(10-11-25)24(36)37/h1-9,12-14H,10-11,15H2,(H,32,35)(H,36,37) |
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| InChIKey | RRWQIKLXVHDAGJ-UHFFFAOYSA-N |
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| XLogP | 4.84 |
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| TPSA | 119.23 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 | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 523.47 |
| LogP ≤ 5 | 4.84 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 1-[[5-[4-[[1-pyridin-2-yl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[5-[4-[[1-pyridin-2-yl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid (CID 151767478) is 1-[[5-[4-[[1-pyridin-2-yl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[5-[4-[[1-pyridin-2-yl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[5-[4-[[1-pyridin-2-yl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid is O=C(Nc1ccc(-c2ccc(OCC3(C(=O)O)CC3)nc2)cc1)c1cn(-c2ccccn2)nc1C(F)(F)F.
What is the InChIKey of 1-[[5-[4-[[1-pyridin-2-yl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid?
The InChIKey is RRWQIKLXVHDAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N5O4/c27-26(28,29)22-19(14-34(33-22)20-3-1-2-12-30-20)23(35)32-18-7-4-16(5-8-18)17-6-9-21(31-13-17)38-15-25(10-11-25)24(36)37/h1-9,12-14H,10-11,15H2,(H,32,35)(H,36,37).
What are the key properties of 1-[[5-[4-[[1-pyridin-2-yl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid?
1-[[5-[4-[[1-pyridin-2-yl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid has a molecular weight of 523.47 g/mol, XLogP of 4.84, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[4-[[1-pyridin-2-yl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]-2-pyridinyl]oxymethyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 151767478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).