About 2-chloro-N-(1-hydroxy-2-methylpropan-2-yl)oxy-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzamide
2-chloro-N-(1-hydroxy-2-methylpropan-2-yl)oxy-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzamide (PubChem CID 71767761) has the molecular formula C26H23ClN6O3
and a molecular weight of 502.96 g/mol. Its IUPAC name is 2-chloro-N-(1-hydroxy-2-methylpropan-2-yl)oxy-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzamide.
Molecular Properties
| Compound Name | 2-chloro-N-(1-hydroxy-2-methylpropan-2-yl)oxy-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzamide |
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| PubChem CID | 71767761 |
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| Molecular Formula | C26H23ClN6O3 |
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| Molecular Weight | 502.96 g/mol |
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| Exact Mass | 502.15 |
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| IUPAC Name | 2-chloro-N-(1-hydroxy-2-methylpropan-2-yl)oxy-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzamide |
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| SMILES | CC(C)(CO)ONC(=O)c1ccc(-c2ccc3nnn(Cc4ccc5ncccc5c4)c3n2)cc1Cl |
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| InChI | InChI=1S/C26H23ClN6O3/c1-26(2,15-34)36-31-25(35)19-7-6-18(13-20(19)27)22-9-10-23-24(29-22)33(32-30-23)14-16-5-8-21-17(12-16)4-3-11-28-21/h3-13,34H,14-15H2,1-2H3,(H,31,35) |
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| InChIKey | HQGFFWGLPKXKFX-UHFFFAOYSA-N |
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| XLogP | 4.18 |
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| TPSA | 115.05 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 | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 502.96 |
| LogP ≤ 5 | 4.18 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-chloro-N-(1-hydroxy-2-methylpropan-2-yl)oxy-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzamide?
The IUPAC name of 2-chloro-N-(1-hydroxy-2-methylpropan-2-yl)oxy-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzamide (CID 71767761) is 2-chloro-N-(1-hydroxy-2-methylpropan-2-yl)oxy-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzamide.
What is the SMILES notation for 2-chloro-N-(1-hydroxy-2-methylpropan-2-yl)oxy-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzamide?
The canonical SMILES for 2-chloro-N-(1-hydroxy-2-methylpropan-2-yl)oxy-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzamide is CC(C)(CO)ONC(=O)c1ccc(-c2ccc3nnn(Cc4ccc5ncccc5c4)c3n2)cc1Cl.
What is the InChIKey of 2-chloro-N-(1-hydroxy-2-methylpropan-2-yl)oxy-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzamide?
The InChIKey is HQGFFWGLPKXKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN6O3/c1-26(2,15-34)36-31-25(35)19-7-6-18(13-20(19)27)22-9-10-23-24(29-22)33(32-30-23)14-16-5-8-21-17(12-16)4-3-11-28-21/h3-13,34H,14-15H2,1-2H3,(H,31,35).
What are the key properties of 2-chloro-N-(1-hydroxy-2-methylpropan-2-yl)oxy-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzamide?
2-chloro-N-(1-hydroxy-2-methylpropan-2-yl)oxy-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzamide has a molecular weight of 502.96 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(1-hydroxy-2-methylpropan-2-yl)oxy-4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyridin-5-yl]benzamide is sourced from PubChem (CID 71767761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).