About 3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-8-carboxylic acid
3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-8-carboxylic acid (PubChem CID 58824679) has the molecular formula C27H20F3N5O2
and a molecular weight of 503.48 g/mol. Its IUPAC name is 3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-8-carboxylic acid.
Molecular Properties
| Compound Name | 3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-8-carboxylic acid |
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| PubChem CID | 58824679 |
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| Molecular Formula | C27H20F3N5O2 |
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| Molecular Weight | 503.48 g/mol |
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| Exact Mass | 503.16 |
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| IUPAC Name | 3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-8-carboxylic acid |
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| SMILES | C[C@H](Nc1nccc(-c2c(-c3cccc(C(F)(F)F)c3)nc3c(C(=O)O)cccn23)n1)c1ccccc1 |
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| InChI | InChI=1S/C27H20F3N5O2/c1-16(17-7-3-2-4-8-17)32-26-31-13-12-21(33-26)23-22(18-9-5-10-19(15-18)27(28,29)30)34-24-20(25(36)37)11-6-14-35(23)24/h2-16H,1H3,(H,36,37)(H,31,32,33)/t16-/m0/s1 |
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| InChIKey | JBHCRKQZKGXTBY-INIZCTEOSA-N |
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| XLogP | 6.35 |
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| TPSA | 92.41 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 503.48 |
| LogP ≤ 5 | 6.35 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-8-carboxylic acid?
The IUPAC name of 3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-8-carboxylic acid (CID 58824679) is 3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-8-carboxylic acid.
What is the SMILES notation for 3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-8-carboxylic acid?
The canonical SMILES for 3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-8-carboxylic acid is C[C@H](Nc1nccc(-c2c(-c3cccc(C(F)(F)F)c3)nc3c(C(=O)O)cccn23)n1)c1ccccc1.
What is the InChIKey of 3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-8-carboxylic acid?
The InChIKey is JBHCRKQZKGXTBY-INIZCTEOSA-N. The full InChI is InChI=1S/C27H20F3N5O2/c1-16(17-7-3-2-4-8-17)32-26-31-13-12-21(33-26)23-22(18-9-5-10-19(15-18)27(28,29)30)34-24-20(25(36)37)11-6-14-35(23)24/h2-16H,1H3,(H,36,37)(H,31,32,33)/t16-/m0/s1.
What are the key properties of 3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-8-carboxylic acid?
3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-8-carboxylic acid has a molecular weight of 503.48 g/mol, XLogP of 6.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridine-8-carboxylic acid is sourced from PubChem (CID 58824679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).