About 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[6-(4-methylimidazol-1-yl)-1,3-benzothiazol-2-yl]urea
1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[6-(4-methylimidazol-1-yl)-1,3-benzothiazol-2-yl]urea (PubChem CID 87127646) has the molecular formula C27H21FN8O2S
and a molecular weight of 540.58 g/mol. Its IUPAC name is 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[6-(4-methylimidazol-1-yl)-1,3-benzothiazol-2-yl]urea.
Molecular Properties
| Compound Name | 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[6-(4-methylimidazol-1-yl)-1,3-benzothiazol-2-yl]urea |
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| PubChem CID | 87127646 |
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| Molecular Formula | C27H21FN8O2S |
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| Molecular Weight | 540.58 g/mol |
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| Exact Mass | 540.15 |
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| IUPAC Name | 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[6-(4-methylimidazol-1-yl)-1,3-benzothiazol-2-yl]urea |
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| SMILES | Cc1cn(-c2ccc3nc(NC(=O)Nc4ccc(Oc5ccnc(-c6cnn(C)c6)c5)cc4F)sc3c2)cn1 |
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| InChI | InChI=1S/C27H21FN8O2S/c1-16-13-36(15-30-16)18-3-5-23-25(9-18)39-27(33-23)34-26(37)32-22-6-4-19(10-21(22)28)38-20-7-8-29-24(11-20)17-12-31-35(2)14-17/h3-15H,1-2H3,(H2,32,33,34,37) |
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| InChIKey | DNIATAVRLFTQAU-UHFFFAOYSA-N |
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| XLogP | 6.16 |
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| TPSA | 111.78 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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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 | 540.58 |
| LogP ≤ 5 | 6.16 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
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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-[6-(4-methylimidazol-1-yl)-1,3-benzothiazol-2-yl]urea?
The IUPAC name of 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[6-(4-methylimidazol-1-yl)-1,3-benzothiazol-2-yl]urea (CID 87127646) is 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[6-(4-methylimidazol-1-yl)-1,3-benzothiazol-2-yl]urea.
What is the SMILES notation for 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[6-(4-methylimidazol-1-yl)-1,3-benzothiazol-2-yl]urea?
The canonical SMILES for 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[6-(4-methylimidazol-1-yl)-1,3-benzothiazol-2-yl]urea is Cc1cn(-c2ccc3nc(NC(=O)Nc4ccc(Oc5ccnc(-c6cnn(C)c6)c5)cc4F)sc3c2)cn1.
What is the InChIKey of 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[6-(4-methylimidazol-1-yl)-1,3-benzothiazol-2-yl]urea?
The InChIKey is DNIATAVRLFTQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN8O2S/c1-16-13-36(15-30-16)18-3-5-23-25(9-18)39-27(33-23)34-26(37)32-22-6-4-19(10-21(22)28)38-20-7-8-29-24(11-20)17-12-31-35(2)14-17/h3-15H,1-2H3,(H2,32,33,34,37).
What are the key properties of 1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[6-(4-methylimidazol-1-yl)-1,3-benzothiazol-2-yl]urea?
1-[2-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-3-[6-(4-methylimidazol-1-yl)-1,3-benzothiazol-2-yl]urea has a molecular weight of 540.58 g/mol, XLogP of 6.16, 6 rotatable bonds, 2 hydrogen bond donors, and 9 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-[6-(4-methylimidazol-1-yl)-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 87127646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).