About [3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-7-yl]methanol
[3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-7-yl]methanol (PubChem CID 58824489) has the molecular formula C27H22F3N5O
and a molecular weight of 489.50 g/mol. Its IUPAC name is [3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-7-yl]methanol.
Molecular Properties
| Compound Name | [3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-7-yl]methanol |
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| PubChem CID | 58824489 |
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| Molecular Formula | C27H22F3N5O |
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| Molecular Weight | 489.50 g/mol |
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| Exact Mass | 489.18 |
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| IUPAC Name | [3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-7-yl]methanol |
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| SMILES | C[C@H](Nc1nccc(-c2c(-c3cccc(C(F)(F)F)c3)nc3cc(CO)ccn23)n1)c1ccccc1 |
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| InChI | InChI=1S/C27H22F3N5O/c1-17(19-6-3-2-4-7-19)32-26-31-12-10-22(33-26)25-24(20-8-5-9-21(15-20)27(28,29)30)34-23-14-18(16-36)11-13-35(23)25/h2-15,17,36H,16H2,1H3,(H,31,32,33)/t17-/m0/s1 |
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| InChIKey | VXTFWONRLZNNKJ-KRWDZBQOSA-N |
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| XLogP | 6.14 |
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| TPSA | 75.34 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 | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 489.50 |
| LogP ≤ 5 | 6.14 |
| 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]pyridin-7-yl]methanol?
The IUPAC name of [3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-7-yl]methanol (CID 58824489) is [3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-7-yl]methanol.
What is the SMILES notation for [3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-7-yl]methanol?
The canonical SMILES for [3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-7-yl]methanol is C[C@H](Nc1nccc(-c2c(-c3cccc(C(F)(F)F)c3)nc3cc(CO)ccn23)n1)c1ccccc1.
What is the InChIKey of [3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-7-yl]methanol?
The InChIKey is VXTFWONRLZNNKJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H22F3N5O/c1-17(19-6-3-2-4-7-19)32-26-31-12-10-22(33-26)25-24(20-8-5-9-21(15-20)27(28,29)30)34-23-14-18(16-36)11-13-35(23)25/h2-15,17,36H,16H2,1H3,(H,31,32,33)/t17-/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]pyridin-7-yl]methanol?
[3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-2-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-7-yl]methanol has a molecular weight of 489.50 g/mol, XLogP of 6.14, 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]pyridin-7-yl]methanol is sourced from PubChem (CID 58824489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).