About 3-[[3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]methyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-2-amine
3-[[3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]methyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-2-amine (PubChem CID 118009813) has the molecular formula C25H22F3N7O2
and a molecular weight of 509.49 g/mol. Its IUPAC name is 3-[[3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]methyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-2-amine.
Molecular Properties
| Compound Name | 3-[[3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]methyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-2-amine |
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| PubChem CID | 118009813 |
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| Molecular Formula | C25H22F3N7O2 |
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| Molecular Weight | 509.49 g/mol |
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| Exact Mass | 509.18 |
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| IUPAC Name | 3-[[3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]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(C(F)(F)F)nc1 |
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| InChI | InChI=1S/C25H22F3N7O2/c1-34-13-18(11-32-34)17-8-19-23(31-10-17)35(24(29)33-19)12-15-3-5-20(21(7-15)36-2)37-14-16-4-6-22(30-9-16)25(26,27)28/h3-11,13H,12,14H2,1-2H3,(H2,29,33) |
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| InChIKey | KDCGROMZSUCCMF-UHFFFAOYSA-N |
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| XLogP | 4.46 |
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| TPSA | 105.90 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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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 | 509.49 |
| LogP ≤ 5 | 4.46 |
| 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-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]methyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-2-amine?
The IUPAC name of 3-[[3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]methyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-2-amine (CID 118009813) is 3-[[3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]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-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]methyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-2-amine?
The canonical SMILES for 3-[[3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]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(C(F)(F)F)nc1.
What is the InChIKey of 3-[[3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]methyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-2-amine?
The InChIKey is KDCGROMZSUCCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N7O2/c1-34-13-18(11-32-34)17-8-19-23(31-10-17)35(24(29)33-19)12-15-3-5-20(21(7-15)36-2)37-14-16-4-6-22(30-9-16)25(26,27)28/h3-11,13H,12,14H2,1-2H3,(H2,29,33).
What are the key properties of 3-[[3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]methyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-2-amine?
3-[[3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]methyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-2-amine has a molecular weight of 509.49 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-methoxy-4-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]methyl]-6-(1-methylpyrazol-4-yl)imidazo[4,5-b]pyridin-2-amine is sourced from PubChem (CID 118009813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).