About 3-[[3-methoxy-4-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]phenyl]methyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-2-amine
3-[[3-methoxy-4-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]phenyl]methyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-2-amine (PubChem CID 118009827) has the molecular formula C26H23F3N6O2S
and a molecular weight of 540.57 g/mol. Its IUPAC name is 3-[[3-methoxy-4-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]phenyl]methyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-2-amine.
Molecular Properties
| Compound Name | 3-[[3-methoxy-4-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]phenyl]methyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-2-amine |
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| PubChem CID | 118009827 |
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| Molecular Formula | C26H23F3N6O2S |
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| Molecular Weight | 540.57 g/mol |
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| Exact Mass | 540.16 |
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| IUPAC Name | 3-[[3-methoxy-4-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]phenyl]methyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-2-amine |
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| SMILES | COc1cc(Cn2c(N)nc3cc(-c4cnn(C)c4)cnc32)ccc1OCc1ccc(SC(F)(F)F)cc1 |
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| InChI | InChI=1S/C26H23F3N6O2S/c1-34-14-19(12-32-34)18-10-21-24(31-11-18)35(25(30)33-21)13-17-5-8-22(23(9-17)36-2)37-15-16-3-6-20(7-4-16)38-26(27,28)29/h3-12,14H,13,15H2,1-2H3,(H2,30,33) |
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| InChIKey | DRJKEMBRQFSLFC-UHFFFAOYSA-N |
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| XLogP | 5.66 |
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| TPSA | 93.01 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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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
2 violations
| Rule | Value |
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| MW ≤ 500 | 540.57 |
| LogP ≤ 5 | 5.66 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of 3-[[3-methoxy-4-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]phenyl]methyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-2-amine?
The IUPAC name of 3-[[3-methoxy-4-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]phenyl]methyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-2-amine (CID 118009827) is 3-[[3-methoxy-4-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]phenyl]methyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-2-amine.
What is the SMILES notation for 3-[[3-methoxy-4-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]phenyl]methyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-2-amine?
The canonical SMILES for 3-[[3-methoxy-4-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]phenyl]methyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-2-amine is COc1cc(Cn2c(N)nc3cc(-c4cnn(C)c4)cnc32)ccc1OCc1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 3-[[3-methoxy-4-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]phenyl]methyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-2-amine?
The InChIKey is DRJKEMBRQFSLFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N6O2S/c1-34-14-19(12-32-34)18-10-21-24(31-11-18)35(25(30)33-21)13-17-5-8-22(23(9-17)36-2)37-15-16-3-6-20(7-4-16)38-26(27,28)29/h3-12,14H,13,15H2,1-2H3,(H2,30,33).
What are the key properties of 3-[[3-methoxy-4-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]phenyl]methyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-2-amine?
3-[[3-methoxy-4-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]phenyl]methyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-2-amine has a molecular weight of 540.57 g/mol, XLogP of 5.66, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-methoxy-4-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]phenyl]methyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-2-amine is sourced from PubChem (CID 118009827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).