About 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(5-methyl-1-propan-2-yl-3-quinolin-6-ylpyrazol-4-yl)urea
1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(5-methyl-1-propan-2-yl-3-quinolin-6-ylpyrazol-4-yl)urea (PubChem CID 67253453) has the molecular formula C32H29FN8O2
and a molecular weight of 576.64 g/mol. Its IUPAC name is 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(5-methyl-1-propan-2-yl-3-quinolin-6-ylpyrazol-4-yl)urea.
Molecular Properties
| Compound Name | 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(5-methyl-1-propan-2-yl-3-quinolin-6-ylpyrazol-4-yl)urea |
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| PubChem CID | 67253453 |
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| Molecular Formula | C32H29FN8O2 |
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| Molecular Weight | 576.64 g/mol |
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| Exact Mass | 576.24 |
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| IUPAC Name | 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(5-methyl-1-propan-2-yl-3-quinolin-6-ylpyrazol-4-yl)urea |
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| SMILES | Cc1c(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(C)c4)c3)cc2F)c(-c2ccc3ncccc3c2)nn1C(C)C |
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| InChI | InChI=1S/C32H29FN8O2/c1-19(2)41-20(3)30(31(39-41)22-7-9-27-21(14-22)6-5-12-34-27)38-32(42)37-28-10-8-24(15-26(28)33)43-25-11-13-35-29(16-25)23-17-36-40(4)18-23/h5-19H,1-4H3,(H2,37,38,42) |
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| InChIKey | MQSYSJRNIZEYLV-UHFFFAOYSA-N |
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| XLogP | 7.36 |
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| TPSA | 111.78 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 | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 576.64 |
| LogP ≤ 5 | 7.36 |
| 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-(5-methyl-1-propan-2-yl-3-quinolin-6-ylpyrazol-4-yl)urea?
The IUPAC name of 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(5-methyl-1-propan-2-yl-3-quinolin-6-ylpyrazol-4-yl)urea (CID 67253453) is 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(5-methyl-1-propan-2-yl-3-quinolin-6-ylpyrazol-4-yl)urea.
What is the SMILES notation for 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(5-methyl-1-propan-2-yl-3-quinolin-6-ylpyrazol-4-yl)urea?
The canonical SMILES for 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(5-methyl-1-propan-2-yl-3-quinolin-6-ylpyrazol-4-yl)urea is Cc1c(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(C)c4)c3)cc2F)c(-c2ccc3ncccc3c2)nn1C(C)C.
What is the InChIKey of 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(5-methyl-1-propan-2-yl-3-quinolin-6-ylpyrazol-4-yl)urea?
The InChIKey is MQSYSJRNIZEYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29FN8O2/c1-19(2)41-20(3)30(31(39-41)22-7-9-27-21(14-22)6-5-12-34-27)38-32(42)37-28-10-8-24(15-26(28)33)43-25-11-13-35-29(16-25)23-17-36-40(4)18-23/h5-19H,1-4H3,(H2,37,38,42).
What are the key properties of 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(5-methyl-1-propan-2-yl-3-quinolin-6-ylpyrazol-4-yl)urea?
1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-(5-methyl-1-propan-2-yl-3-quinolin-6-ylpyrazol-4-yl)urea has a molecular weight of 576.64 g/mol, XLogP of 7.36, 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-(5-methyl-1-propan-2-yl-3-quinolin-6-ylpyrazol-4-yl)urea is sourced from PubChem (CID 67253453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).