About 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[4-[[2-(dimethylamino)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]-2-fluorophenyl]urea
1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[4-[[2-(dimethylamino)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]-2-fluorophenyl]urea (PubChem CID 46900267) has the molecular formula C28H29FN8O2
and a molecular weight of 528.59 g/mol. Its IUPAC name is 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[4-[[2-(dimethylamino)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]-2-fluorophenyl]urea.
Molecular Properties
| Compound Name | 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[4-[[2-(dimethylamino)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]-2-fluorophenyl]urea |
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| PubChem CID | 46900267 |
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| Molecular Formula | C28H29FN8O2 |
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| Molecular Weight | 528.59 g/mol |
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| Exact Mass | 528.24 |
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| IUPAC Name | 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[4-[[2-(dimethylamino)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]-2-fluorophenyl]urea |
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| SMILES | CN(C)c1nc2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccccc4)c(F)c3)c2[nH]1 |
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| InChI | InChI=1S/C28H29FN8O2/c1-28(2,3)22-16-23(37(35-22)17-9-7-6-8-10-17)32-27(38)31-20-12-11-18(15-19(20)29)39-21-13-14-30-25-24(21)33-26(34-25)36(4)5/h6-16H,1-5H3,(H,30,33,34)(H2,31,32,38) |
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| InChIKey | NBCIUMIGGFIGPF-UHFFFAOYSA-N |
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| XLogP | 6.08 |
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| TPSA | 112.99 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 528.59 |
| LogP ≤ 5 | 6.08 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[4-[[2-(dimethylamino)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]-2-fluorophenyl]urea?
The IUPAC name of 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[4-[[2-(dimethylamino)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]-2-fluorophenyl]urea (CID 46900267) is 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[4-[[2-(dimethylamino)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]-2-fluorophenyl]urea.
What is the SMILES notation for 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[4-[[2-(dimethylamino)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]-2-fluorophenyl]urea?
The canonical SMILES for 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[4-[[2-(dimethylamino)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]-2-fluorophenyl]urea is CN(C)c1nc2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccccc4)c(F)c3)c2[nH]1.
What is the InChIKey of 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[4-[[2-(dimethylamino)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]-2-fluorophenyl]urea?
The InChIKey is NBCIUMIGGFIGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN8O2/c1-28(2,3)22-16-23(37(35-22)17-9-7-6-8-10-17)32-27(38)31-20-12-11-18(15-19(20)29)39-21-13-14-30-25-24(21)33-26(34-25)36(4)5/h6-16H,1-5H3,(H,30,33,34)(H2,31,32,38).
What are the key properties of 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[4-[[2-(dimethylamino)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]-2-fluorophenyl]urea?
1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[4-[[2-(dimethylamino)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]-2-fluorophenyl]urea has a molecular weight of 528.59 g/mol, XLogP of 6.08, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[4-[[2-(dimethylamino)-1H-imidazo[4,5-b]pyridin-7-yl]oxy]-2-fluorophenyl]urea is sourced from PubChem (CID 46900267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).