About 2-fluoro-1-[3-[4-[1-(2-methoxyethyl)pyrazol-4-yl]-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidin-1-yl]prop-2-en-1-one
2-fluoro-1-[3-[4-[1-(2-methoxyethyl)pyrazol-4-yl]-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidin-1-yl]prop-2-en-1-one (PubChem CID 168824926) has the molecular formula C25H22F4N6O3
and a molecular weight of 530.48 g/mol. Its IUPAC name is 2-fluoro-1-[3-[4-[1-(2-methoxyethyl)pyrazol-4-yl]-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidin-1-yl]prop-2-en-1-one.
Molecular Properties
| Compound Name | 2-fluoro-1-[3-[4-[1-(2-methoxyethyl)pyrazol-4-yl]-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidin-1-yl]prop-2-en-1-one |
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| PubChem CID | 168824926 |
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| Molecular Formula | C25H22F4N6O3 |
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| Molecular Weight | 530.48 g/mol |
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| Exact Mass | 530.17 |
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| IUPAC Name | 2-fluoro-1-[3-[4-[1-(2-methoxyethyl)pyrazol-4-yl]-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidin-1-yl]prop-2-en-1-one |
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| SMILES | C=C(F)C(=O)N1CC(c2nn(-c3ccc(OC(F)(F)F)cc3)c3nccc(-c4cnn(CCOC)c4)c23)C1 |
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| InChI | InChI=1S/C25H22F4N6O3/c1-15(26)24(36)33-12-17(13-33)22-21-20(16-11-31-34(14-16)9-10-37-2)7-8-30-23(21)35(32-22)18-3-5-19(6-4-18)38-25(27,28)29/h3-8,11,14,17H,1,9-10,12-13H2,2H3 |
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| InChIKey | HHXQFPMGOWKEAQ-UHFFFAOYSA-N |
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| XLogP | 4.24 |
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| TPSA | 87.30 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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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 | 530.48 |
| LogP ≤ 5 | 4.24 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze 2-fluoro-1-[3-[4-[1-(2-methoxyethyl)pyrazol-4-yl]-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidin-1-yl]prop-2-en-1-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-fluoro-1-[3-[4-[1-(2-methoxyethyl)pyrazol-4-yl]-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidin-1-yl]prop-2-en-1-one?
The IUPAC name of 2-fluoro-1-[3-[4-[1-(2-methoxyethyl)pyrazol-4-yl]-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidin-1-yl]prop-2-en-1-one (CID 168824926) is 2-fluoro-1-[3-[4-[1-(2-methoxyethyl)pyrazol-4-yl]-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 2-fluoro-1-[3-[4-[1-(2-methoxyethyl)pyrazol-4-yl]-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 2-fluoro-1-[3-[4-[1-(2-methoxyethyl)pyrazol-4-yl]-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidin-1-yl]prop-2-en-1-one is C=C(F)C(=O)N1CC(c2nn(-c3ccc(OC(F)(F)F)cc3)c3nccc(-c4cnn(CCOC)c4)c23)C1.
What is the InChIKey of 2-fluoro-1-[3-[4-[1-(2-methoxyethyl)pyrazol-4-yl]-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidin-1-yl]prop-2-en-1-one?
The InChIKey is HHXQFPMGOWKEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F4N6O3/c1-15(26)24(36)33-12-17(13-33)22-21-20(16-11-31-34(14-16)9-10-37-2)7-8-30-23(21)35(32-22)18-3-5-19(6-4-18)38-25(27,28)29/h3-8,11,14,17H,1,9-10,12-13H2,2H3.
What are the key properties of 2-fluoro-1-[3-[4-[1-(2-methoxyethyl)pyrazol-4-yl]-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidin-1-yl]prop-2-en-1-one?
2-fluoro-1-[3-[4-[1-(2-methoxyethyl)pyrazol-4-yl]-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 530.48 g/mol, XLogP of 4.24, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-[3-[4-[1-(2-methoxyethyl)pyrazol-4-yl]-1-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-b]pyridin-3-yl]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 168824926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).