About 6-bromo-2-(4-piperazin-1-ylphenyl)-7-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridine
6-bromo-2-(4-piperazin-1-ylphenyl)-7-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridine (PubChem CID 25151592) has the molecular formula C27H28BrF3N8
and a molecular weight of 601.48 g/mol. Its IUPAC name is 6-bromo-2-(4-piperazin-1-ylphenyl)-7-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridine.
Molecular Properties
| Compound Name | 6-bromo-2-(4-piperazin-1-ylphenyl)-7-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridine |
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| PubChem CID | 25151592 |
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| Molecular Formula | C27H28BrF3N8 |
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| Molecular Weight | 601.48 g/mol |
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| Exact Mass | 600.16 |
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| IUPAC Name | 6-bromo-2-(4-piperazin-1-ylphenyl)-7-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridine |
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| SMILES | FC(F)(F)c1ccc(CN2CCN(c3c(Br)cnc4nc(-c5ccc(N6CCNCC6)cc5)[nH]c34)CC2)cn1 |
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| InChI | InChI=1S/C27H28BrF3N8/c28-21-16-34-26-23(35-25(36-26)19-2-4-20(5-3-19)38-9-7-32-8-10-38)24(21)39-13-11-37(12-14-39)17-18-1-6-22(33-15-18)27(29,30)31/h1-6,15-16,32H,7-14,17H2,(H,34,35,36) |
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| InChIKey | RVXZDNKRXJLFJW-UHFFFAOYSA-N |
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| XLogP | 4.53 |
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| TPSA | 76.21 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 | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 601.48 |
| LogP ≤ 5 | 4.53 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'} |
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Analyze 6-bromo-2-(4-piperazin-1-ylphenyl)-7-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridine with MolForge
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Frequently Asked Questions
What is the IUPAC name of 6-bromo-2-(4-piperazin-1-ylphenyl)-7-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridine?
The IUPAC name of 6-bromo-2-(4-piperazin-1-ylphenyl)-7-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridine (CID 25151592) is 6-bromo-2-(4-piperazin-1-ylphenyl)-7-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridine.
What is the SMILES notation for 6-bromo-2-(4-piperazin-1-ylphenyl)-7-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridine?
The canonical SMILES for 6-bromo-2-(4-piperazin-1-ylphenyl)-7-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridine is FC(F)(F)c1ccc(CN2CCN(c3c(Br)cnc4nc(-c5ccc(N6CCNCC6)cc5)[nH]c34)CC2)cn1.
What is the InChIKey of 6-bromo-2-(4-piperazin-1-ylphenyl)-7-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridine?
The InChIKey is RVXZDNKRXJLFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrF3N8/c28-21-16-34-26-23(35-25(36-26)19-2-4-20(5-3-19)38-9-7-32-8-10-38)24(21)39-13-11-37(12-14-39)17-18-1-6-22(33-15-18)27(29,30)31/h1-6,15-16,32H,7-14,17H2,(H,34,35,36).
What are the key properties of 6-bromo-2-(4-piperazin-1-ylphenyl)-7-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridine?
6-bromo-2-(4-piperazin-1-ylphenyl)-7-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridine has a molecular weight of 601.48 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(4-piperazin-1-ylphenyl)-7-[4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridine is sourced from PubChem (CID 25151592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).