About 4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-2-(propan-2-ylamino)benzamide
4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-2-(propan-2-ylamino)benzamide (PubChem CID 67502580) has the molecular formula C24H22F3N9O
and a molecular weight of 509.50 g/mol. Its IUPAC name is 4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-2-(propan-2-ylamino)benzamide.
Molecular Properties
| Compound Name | 4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-2-(propan-2-ylamino)benzamide |
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| PubChem CID | 67502580 |
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| Molecular Formula | C24H22F3N9O |
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| Molecular Weight | 509.50 g/mol |
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| Exact Mass | 509.19 |
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| IUPAC Name | 4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-2-(propan-2-ylamino)benzamide |
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| SMILES | CC(C)Nc1cc(-n2nc(C(F)(F)F)c3c(-n4cnc(-c5cnn(C)c5)c4)ccnc32)ccc1C(N)=O |
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| InChI | InChI=1S/C24H22F3N9O/c1-13(2)32-17-8-15(4-5-16(17)22(28)37)36-23-20(21(33-36)24(25,26)27)19(6-7-29-23)35-11-18(30-12-35)14-9-31-34(3)10-14/h4-13,32H,1-3H3,(H2,28,37) |
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| InChIKey | BBVYKUZNHOUACG-UHFFFAOYSA-N |
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| XLogP | 3.94 |
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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 | 6 |
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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 | 509.50 |
| LogP ≤ 5 | 3.94 |
| 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-methylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-2-(propan-2-ylamino)benzamide?
The IUPAC name of 4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-2-(propan-2-ylamino)benzamide (CID 67502580) is 4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-2-(propan-2-ylamino)benzamide.
What is the SMILES notation for 4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-2-(propan-2-ylamino)benzamide?
The canonical SMILES for 4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-2-(propan-2-ylamino)benzamide is CC(C)Nc1cc(-n2nc(C(F)(F)F)c3c(-n4cnc(-c5cnn(C)c5)c4)ccnc32)ccc1C(N)=O.
What is the InChIKey of 4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-2-(propan-2-ylamino)benzamide?
The InChIKey is BBVYKUZNHOUACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N9O/c1-13(2)32-17-8-15(4-5-16(17)22(28)37)36-23-20(21(33-36)24(25,26)27)19(6-7-29-23)35-11-18(30-12-35)14-9-31-34(3)10-14/h4-13,32H,1-3H3,(H2,28,37).
What are the key properties of 4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-2-(propan-2-ylamino)benzamide?
4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-2-(propan-2-ylamino)benzamide has a molecular weight of 509.50 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(1-methylpyrazol-4-yl)imidazol-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyridin-1-yl]-2-(propan-2-ylamino)benzamide is sourced from PubChem (CID 67502580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).