About 3-[1-[[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-4-pyridinyl]oxy]ethyl]-N-[(4-methylphenyl)methyl]benzamide
3-[1-[[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-4-pyridinyl]oxy]ethyl]-N-[(4-methylphenyl)methyl]benzamide (PubChem CID 141482490) has the molecular formula C29H33N5O3
and a molecular weight of 499.62 g/mol. Its IUPAC name is 3-[1-[[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-4-pyridinyl]oxy]ethyl]-N-[(4-methylphenyl)methyl]benzamide.
Molecular Properties
| Compound Name | 3-[1-[[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-4-pyridinyl]oxy]ethyl]-N-[(4-methylphenyl)methyl]benzamide |
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| PubChem CID | 141482490 |
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| Molecular Formula | C29H33N5O3 |
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| Molecular Weight | 499.62 g/mol |
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| Exact Mass | 499.26 |
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| IUPAC Name | 3-[1-[[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-4-pyridinyl]oxy]ethyl]-N-[(4-methylphenyl)methyl]benzamide |
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| SMILES | Cc1ccc(CNC(=O)c2cccc(C(C)Oc3ccnc(Nc4cnn(CC(C)(C)O)c4)c3)c2)cc1 |
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| InChI | InChI=1S/C29H33N5O3/c1-20-8-10-22(11-9-20)16-31-28(35)24-7-5-6-23(14-24)21(2)37-26-12-13-30-27(15-26)33-25-17-32-34(18-25)19-29(3,4)36/h5-15,17-18,21,36H,16,19H2,1-4H3,(H,30,33)(H,31,35) |
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| InChIKey | VGXGDQRPUXGERP-UHFFFAOYSA-N |
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| XLogP | 5.17 |
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| TPSA | 101.30 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 499.62 |
| LogP ≤ 5 | 5.17 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 3-[1-[[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-4-pyridinyl]oxy]ethyl]-N-[(4-methylphenyl)methyl]benzamide?
The IUPAC name of 3-[1-[[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-4-pyridinyl]oxy]ethyl]-N-[(4-methylphenyl)methyl]benzamide (CID 141482490) is 3-[1-[[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-4-pyridinyl]oxy]ethyl]-N-[(4-methylphenyl)methyl]benzamide.
What is the SMILES notation for 3-[1-[[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-4-pyridinyl]oxy]ethyl]-N-[(4-methylphenyl)methyl]benzamide?
The canonical SMILES for 3-[1-[[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-4-pyridinyl]oxy]ethyl]-N-[(4-methylphenyl)methyl]benzamide is Cc1ccc(CNC(=O)c2cccc(C(C)Oc3ccnc(Nc4cnn(CC(C)(C)O)c4)c3)c2)cc1.
What is the InChIKey of 3-[1-[[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-4-pyridinyl]oxy]ethyl]-N-[(4-methylphenyl)methyl]benzamide?
The InChIKey is VGXGDQRPUXGERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O3/c1-20-8-10-22(11-9-20)16-31-28(35)24-7-5-6-23(14-24)21(2)37-26-12-13-30-27(15-26)33-25-17-32-34(18-25)19-29(3,4)36/h5-15,17-18,21,36H,16,19H2,1-4H3,(H,30,33)(H,31,35).
What are the key properties of 3-[1-[[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-4-pyridinyl]oxy]ethyl]-N-[(4-methylphenyl)methyl]benzamide?
3-[1-[[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-4-pyridinyl]oxy]ethyl]-N-[(4-methylphenyl)methyl]benzamide has a molecular weight of 499.62 g/mol, XLogP of 5.17, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-4-pyridinyl]oxy]ethyl]-N-[(4-methylphenyl)methyl]benzamide is sourced from PubChem (CID 141482490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).