About 4-chloro-N-(4-chlorophenyl)-1-[[1-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide
4-chloro-N-(4-chlorophenyl)-1-[[1-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 122442653) has the molecular formula C26H23Cl2N7O2
and a molecular weight of 536.42 g/mol. Its IUPAC name is 4-chloro-N-(4-chlorophenyl)-1-[[1-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide.
Molecular Properties
| Compound Name | 4-chloro-N-(4-chlorophenyl)-1-[[1-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide |
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| PubChem CID | 122442653 |
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| Molecular Formula | C26H23Cl2N7O2 |
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| Molecular Weight | 536.42 g/mol |
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| Exact Mass | 535.13 |
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| IUPAC Name | 4-chloro-N-(4-chlorophenyl)-1-[[1-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide |
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| SMILES | COc1ccc(Cn2nnc(Cn3nc(C)c4c(Cl)c(C(=O)Nc5ccc(Cl)cc5)cnc43)c2C)cc1 |
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| InChI | InChI=1S/C26H23Cl2N7O2/c1-15-23-24(28)21(26(36)30-19-8-6-18(27)7-9-19)12-29-25(23)35(32-15)14-22-16(2)34(33-31-22)13-17-4-10-20(37-3)11-5-17/h4-12H,13-14H2,1-3H3,(H,30,36) |
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| InChIKey | AQLOBQIGTYPSOY-UHFFFAOYSA-N |
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| XLogP | 5.30 |
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| TPSA | 99.75 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 536.42 |
| LogP ≤ 5 | 5.30 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 4-chloro-N-(4-chlorophenyl)-1-[[1-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of 4-chloro-N-(4-chlorophenyl)-1-[[1-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide (CID 122442653) is 4-chloro-N-(4-chlorophenyl)-1-[[1-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for 4-chloro-N-(4-chlorophenyl)-1-[[1-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for 4-chloro-N-(4-chlorophenyl)-1-[[1-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide is COc1ccc(Cn2nnc(Cn3nc(C)c4c(Cl)c(C(=O)Nc5ccc(Cl)cc5)cnc43)c2C)cc1.
What is the InChIKey of 4-chloro-N-(4-chlorophenyl)-1-[[1-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is AQLOBQIGTYPSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23Cl2N7O2/c1-15-23-24(28)21(26(36)30-19-8-6-18(27)7-9-19)12-29-25(23)35(32-15)14-22-16(2)34(33-31-22)13-17-4-10-20(37-3)11-5-17/h4-12H,13-14H2,1-3H3,(H,30,36).
What are the key properties of 4-chloro-N-(4-chlorophenyl)-1-[[1-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide?
4-chloro-N-(4-chlorophenyl)-1-[[1-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 536.42 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(4-chlorophenyl)-1-[[1-[(4-methoxyphenyl)methyl]-5-methyltriazol-4-yl]methyl]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 122442653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).