About 4-[4-[4-[1-(difluoromethyl)pyrazol-4-yl]imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]-2-(ethylamino)benzamide
4-[4-[4-[1-(difluoromethyl)pyrazol-4-yl]imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]-2-(ethylamino)benzamide (PubChem CID 67500043) has the molecular formula C25H25F2N9O
and a molecular weight of 505.53 g/mol. Its IUPAC name is 4-[4-[4-[1-(difluoromethyl)pyrazol-4-yl]imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]-2-(ethylamino)benzamide.
Molecular Properties
| Compound Name | 4-[4-[4-[1-(difluoromethyl)pyrazol-4-yl]imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]-2-(ethylamino)benzamide |
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| PubChem CID | 67500043 |
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| Molecular Formula | C25H25F2N9O |
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| Molecular Weight | 505.53 g/mol |
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| Exact Mass | 505.22 |
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| IUPAC Name | 4-[4-[4-[1-(difluoromethyl)pyrazol-4-yl]imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]-2-(ethylamino)benzamide |
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| SMILES | CCNc1cc(-n2nc(C(C)C)c3c(-n4cnc(-c5cnn(C(F)F)c5)c4)ccnc32)ccc1C(N)=O |
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| InChI | InChI=1S/C25H25F2N9O/c1-4-29-18-9-16(5-6-17(18)23(28)37)36-24-21(22(33-36)14(2)3)20(7-8-30-24)34-12-19(31-13-34)15-10-32-35(11-15)25(26)27/h5-14,25,29H,4H2,1-3H3,(H2,28,37) |
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| InChIKey | JCOWWBKKRCYRPT-UHFFFAOYSA-N |
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| XLogP | 4.52 |
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| TPSA | 121.47 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 8 |
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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 | 505.53 |
| LogP ≤ 5 | 4.52 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of 4-[4-[4-[1-(difluoromethyl)pyrazol-4-yl]imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]-2-(ethylamino)benzamide?
The IUPAC name of 4-[4-[4-[1-(difluoromethyl)pyrazol-4-yl]imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]-2-(ethylamino)benzamide (CID 67500043) is 4-[4-[4-[1-(difluoromethyl)pyrazol-4-yl]imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]-2-(ethylamino)benzamide.
What is the SMILES notation for 4-[4-[4-[1-(difluoromethyl)pyrazol-4-yl]imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]-2-(ethylamino)benzamide?
The canonical SMILES for 4-[4-[4-[1-(difluoromethyl)pyrazol-4-yl]imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]-2-(ethylamino)benzamide is CCNc1cc(-n2nc(C(C)C)c3c(-n4cnc(-c5cnn(C(F)F)c5)c4)ccnc32)ccc1C(N)=O.
What is the InChIKey of 4-[4-[4-[1-(difluoromethyl)pyrazol-4-yl]imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]-2-(ethylamino)benzamide?
The InChIKey is JCOWWBKKRCYRPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N9O/c1-4-29-18-9-16(5-6-17(18)23(28)37)36-24-21(22(33-36)14(2)3)20(7-8-30-24)34-12-19(31-13-34)15-10-32-35(11-15)25(26)27/h5-14,25,29H,4H2,1-3H3,(H2,28,37).
What are the key properties of 4-[4-[4-[1-(difluoromethyl)pyrazol-4-yl]imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]-2-(ethylamino)benzamide?
4-[4-[4-[1-(difluoromethyl)pyrazol-4-yl]imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]-2-(ethylamino)benzamide has a molecular weight of 505.53 g/mol, XLogP of 4.52, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[1-(difluoromethyl)pyrazol-4-yl]imidazol-1-yl]-3-propan-2-ylpyrazolo[3,4-b]pyridin-1-yl]-2-(ethylamino)benzamide is sourced from PubChem (CID 67500043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).