About 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(2-propan-2-yl-5-quinolin-6-yl-1,3-thiazol-4-yl)urea
1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(2-propan-2-yl-5-quinolin-6-yl-1,3-thiazol-4-yl)urea (PubChem CID 67253608) has the molecular formula C31H26FN7O2S
and a molecular weight of 579.66 g/mol. Its IUPAC name is 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(2-propan-2-yl-5-quinolin-6-yl-1,3-thiazol-4-yl)urea.
Molecular Properties
| Compound Name | 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(2-propan-2-yl-5-quinolin-6-yl-1,3-thiazol-4-yl)urea |
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| PubChem CID | 67253608 |
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| Molecular Formula | C31H26FN7O2S |
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| Molecular Weight | 579.66 g/mol |
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| Exact Mass | 579.19 |
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| IUPAC Name | 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(2-propan-2-yl-5-quinolin-6-yl-1,3-thiazol-4-yl)urea |
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| SMILES | CC(C)c1nc(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(C)c4)c3)cc2F)c(-c2ccc3ncccc3c2)s1 |
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| InChI | InChI=1S/C31H26FN7O2S/c1-18(2)30-37-29(28(42-30)20-6-8-25-19(13-20)5-4-11-33-25)38-31(40)36-26-9-7-22(14-24(26)32)41-23-10-12-34-27(15-23)21-16-35-39(3)17-21/h4-18H,1-3H3,(H2,36,38,40) |
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| InChIKey | UGQOFXDEZJJMRF-UHFFFAOYSA-N |
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| XLogP | 7.85 |
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| TPSA | 106.85 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 579.66 |
| LogP ≤ 5 | 7.85 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(2-propan-2-yl-5-quinolin-6-yl-1,3-thiazol-4-yl)urea?
The IUPAC name of 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(2-propan-2-yl-5-quinolin-6-yl-1,3-thiazol-4-yl)urea (CID 67253608) is 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(2-propan-2-yl-5-quinolin-6-yl-1,3-thiazol-4-yl)urea.
What is the SMILES notation for 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(2-propan-2-yl-5-quinolin-6-yl-1,3-thiazol-4-yl)urea?
The canonical SMILES for 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(2-propan-2-yl-5-quinolin-6-yl-1,3-thiazol-4-yl)urea is CC(C)c1nc(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(C)c4)c3)cc2F)c(-c2ccc3ncccc3c2)s1.
What is the InChIKey of 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(2-propan-2-yl-5-quinolin-6-yl-1,3-thiazol-4-yl)urea?
The InChIKey is UGQOFXDEZJJMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26FN7O2S/c1-18(2)30-37-29(28(42-30)20-6-8-25-19(13-20)5-4-11-33-25)38-31(40)36-26-9-7-22(14-24(26)32)41-23-10-12-34-27(15-23)21-16-35-39(3)17-21/h4-18H,1-3H3,(H2,36,38,40).
What are the key properties of 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(2-propan-2-yl-5-quinolin-6-yl-1,3-thiazol-4-yl)urea?
1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(2-propan-2-yl-5-quinolin-6-yl-1,3-thiazol-4-yl)urea has a molecular weight of 579.66 g/mol, XLogP of 7.85, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(2-propan-2-yl-5-quinolin-6-yl-1,3-thiazol-4-yl)urea is sourced from PubChem (CID 67253608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).