About 1-[3-tert-butyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrazol-5-yl]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea
1-[3-tert-butyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrazol-5-yl]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea (PubChem CID 11642672) has the molecular formula C32H37FN6O3
and a molecular weight of 572.69 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrazol-5-yl]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea.
Molecular Properties
| Compound Name | 1-[3-tert-butyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrazol-5-yl]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea |
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| PubChem CID | 11642672 |
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| Molecular Formula | C32H37FN6O3 |
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| Molecular Weight | 572.69 g/mol |
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| Exact Mass | 572.29 |
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| IUPAC Name | 1-[3-tert-butyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrazol-5-yl]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea |
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| SMILES | Cc1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(OCCN4CCCC4)cc3)c(F)c2)ccn1 |
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| InChI | InChI=1S/C32H37FN6O3/c1-22-19-26(13-14-34-22)42-25-11-12-28(27(33)20-25)35-31(40)36-30-21-29(32(2,3)4)37-39(30)23-7-9-24(10-8-23)41-18-17-38-15-5-6-16-38/h7-14,19-21H,5-6,15-18H2,1-4H3,(H2,35,36,40) |
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| InChIKey | SRUJCVACIINUDZ-UHFFFAOYSA-N |
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| XLogP | 6.92 |
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| TPSA | 93.54 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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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 | 572.69 |
| LogP ≤ 5 | 6.92 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 1-[3-tert-butyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrazol-5-yl]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea?
The IUPAC name of 1-[3-tert-butyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrazol-5-yl]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea (CID 11642672) is 1-[3-tert-butyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrazol-5-yl]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea.
What is the SMILES notation for 1-[3-tert-butyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrazol-5-yl]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea?
The canonical SMILES for 1-[3-tert-butyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrazol-5-yl]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea is Cc1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(OCCN4CCCC4)cc3)c(F)c2)ccn1.
What is the InChIKey of 1-[3-tert-butyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrazol-5-yl]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea?
The InChIKey is SRUJCVACIINUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37FN6O3/c1-22-19-26(13-14-34-22)42-25-11-12-28(27(33)20-25)35-31(40)36-30-21-29(32(2,3)4)37-39(30)23-7-9-24(10-8-23)41-18-17-38-15-5-6-16-38/h7-14,19-21H,5-6,15-18H2,1-4H3,(H2,35,36,40).
What are the key properties of 1-[3-tert-butyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrazol-5-yl]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea?
1-[3-tert-butyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrazol-5-yl]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea has a molecular weight of 572.69 g/mol, XLogP of 6.92, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrazol-5-yl]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea is sourced from PubChem (CID 11642672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).