About 3-(2-methoxyethylamino)-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide
3-(2-methoxyethylamino)-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide (PubChem CID 67501767) has the molecular formula C24H22F3N9O2
and a molecular weight of 525.50 g/mol. Its IUPAC name is 3-(2-methoxyethylamino)-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide.
Molecular Properties
| Compound Name | 3-(2-methoxyethylamino)-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide |
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| PubChem CID | 67501767 |
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| Molecular Formula | C24H22F3N9O2 |
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| Molecular Weight | 525.50 g/mol |
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| Exact Mass | 525.18 |
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| IUPAC Name | 3-(2-methoxyethylamino)-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide |
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| SMILES | COCCNc1cc(C(N)=O)ccc1-n1nc(C(F)(F)F)c2c(-n3cnc(-c4cnn(C)c4)c3)ccnc21 |
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| InChI | InChI=1S/C24H22F3N9O2/c1-34-11-15(10-32-34)17-12-35(13-31-17)19-5-6-30-23-20(19)21(24(25,26)27)33-36(23)18-4-3-14(22(28)37)9-16(18)29-7-8-38-2/h3-6,9-13,29H,7-8H2,1-2H3,(H2,28,37) |
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| InChIKey | KEWTXDKHGYRRMM-UHFFFAOYSA-N |
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| XLogP | 3.18 |
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| TPSA | 130.70 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 525.50 |
| LogP ≤ 5 | 3.18 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-(2-methoxyethylamino)-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide?
The IUPAC name of 3-(2-methoxyethylamino)-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide (CID 67501767) is 3-(2-methoxyethylamino)-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide.
What is the SMILES notation for 3-(2-methoxyethylamino)-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide?
The canonical SMILES for 3-(2-methoxyethylamino)-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide is COCCNc1cc(C(N)=O)ccc1-n1nc(C(F)(F)F)c2c(-n3cnc(-c4cnn(C)c4)c3)ccnc21.
What is the InChIKey of 3-(2-methoxyethylamino)-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide?
The InChIKey is KEWTXDKHGYRRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N9O2/c1-34-11-15(10-32-34)17-12-35(13-31-17)19-5-6-30-23-20(19)21(24(25,26)27)33-36(23)18-4-3-14(22(28)37)9-16(18)29-7-8-38-2/h3-6,9-13,29H,7-8H2,1-2H3,(H2,28,37).
What are the key properties of 3-(2-methoxyethylamino)-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide?
3-(2-methoxyethylamino)-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide has a molecular weight of 525.50 g/mol, XLogP of 3.18, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethylamino)-4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]benzamide is sourced from PubChem (CID 67501767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).