About 2-[4-[6-bromo-7-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]ethanol
2-[4-[6-bromo-7-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]ethanol (PubChem CID 25151591) has the molecular formula C25H24BrF3N6O2
and a molecular weight of 577.41 g/mol. Its IUPAC name is 2-[4-[6-bromo-7-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]ethanol.
Molecular Properties
| Compound Name | 2-[4-[6-bromo-7-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]ethanol |
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| PubChem CID | 25151591 |
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| Molecular Formula | C25H24BrF3N6O2 |
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| Molecular Weight | 577.41 g/mol |
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| Exact Mass | 576.11 |
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| IUPAC Name | 2-[4-[6-bromo-7-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]ethanol |
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| SMILES | OCCOc1ccc(-c2nc3ncc(Br)c(N4CCN(Cc5ccc(C(F)(F)F)nc5)CC4)c3[nH]2)cc1 |
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| InChI | InChI=1S/C25H24BrF3N6O2/c26-19-14-31-24-21(32-23(33-24)17-2-4-18(5-3-17)37-12-11-36)22(19)35-9-7-34(8-10-35)15-16-1-6-20(30-13-16)25(27,28)29/h1-6,13-14,36H,7-12,15H2,(H,31,32,33) |
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| InChIKey | ODCIQXODFPEZBL-UHFFFAOYSA-N |
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| XLogP | 4.49 |
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| TPSA | 90.40 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 577.41 |
| LogP ≤ 5 | 4.49 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[6-bromo-7-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]ethanol?
The IUPAC name of 2-[4-[6-bromo-7-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]ethanol (CID 25151591) is 2-[4-[6-bromo-7-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]ethanol.
What is the SMILES notation for 2-[4-[6-bromo-7-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]ethanol?
The canonical SMILES for 2-[4-[6-bromo-7-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]ethanol is OCCOc1ccc(-c2nc3ncc(Br)c(N4CCN(Cc5ccc(C(F)(F)F)nc5)CC4)c3[nH]2)cc1.
What is the InChIKey of 2-[4-[6-bromo-7-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]ethanol?
The InChIKey is ODCIQXODFPEZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrF3N6O2/c26-19-14-31-24-21(32-23(33-24)17-2-4-18(5-3-17)37-12-11-36)22(19)35-9-7-34(8-10-35)15-16-1-6-20(30-13-16)25(27,28)29/h1-6,13-14,36H,7-12,15H2,(H,31,32,33).
What are the key properties of 2-[4-[6-bromo-7-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]ethanol?
2-[4-[6-bromo-7-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]ethanol has a molecular weight of 577.41 g/mol, XLogP of 4.49, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-bromo-7-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenoxy]ethanol is sourced from PubChem (CID 25151591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).