About 1-[3-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]azetidin-1-yl]-2-(dimethylamino)ethanone
1-[3-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]azetidin-1-yl]-2-(dimethylamino)ethanone (PubChem CID 11547941) has the molecular formula C23H25Cl2FN6O2
and a molecular weight of 507.40 g/mol. Its IUPAC name is 1-[3-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]azetidin-1-yl]-2-(dimethylamino)ethanone.
Molecular Properties
| Compound Name | 1-[3-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]azetidin-1-yl]-2-(dimethylamino)ethanone |
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| PubChem CID | 11547941 |
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| Molecular Formula | C23H25Cl2FN6O2 |
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| Molecular Weight | 507.40 g/mol |
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| Exact Mass | 506.14 |
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| IUPAC Name | 1-[3-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]azetidin-1-yl]-2-(dimethylamino)ethanone |
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| SMILES | CC(Oc1cc(-c2cnn(C3CN(C(=O)CN(C)C)C3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl |
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| InChI | InChI=1S/C23H25Cl2FN6O2/c1-13(21-17(24)4-5-18(26)22(21)25)34-19-6-14(7-28-23(19)27)15-8-29-32(9-15)16-10-31(11-16)20(33)12-30(2)3/h4-9,13,16H,10-12H2,1-3H3,(H2,27,28) |
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| InChIKey | FRIMKKLFQXYLQA-UHFFFAOYSA-N |
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| XLogP | 4.06 |
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| TPSA | 89.51 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 507.40 |
| LogP ≤ 5 | 4.06 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[3-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]azetidin-1-yl]-2-(dimethylamino)ethanone?
The IUPAC name of 1-[3-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]azetidin-1-yl]-2-(dimethylamino)ethanone (CID 11547941) is 1-[3-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]azetidin-1-yl]-2-(dimethylamino)ethanone.
What is the SMILES notation for 1-[3-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]azetidin-1-yl]-2-(dimethylamino)ethanone?
The canonical SMILES for 1-[3-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]azetidin-1-yl]-2-(dimethylamino)ethanone is CC(Oc1cc(-c2cnn(C3CN(C(=O)CN(C)C)C3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 1-[3-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]azetidin-1-yl]-2-(dimethylamino)ethanone?
The InChIKey is FRIMKKLFQXYLQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2FN6O2/c1-13(21-17(24)4-5-18(26)22(21)25)34-19-6-14(7-28-23(19)27)15-8-29-32(9-15)16-10-31(11-16)20(33)12-30(2)3/h4-9,13,16H,10-12H2,1-3H3,(H2,27,28).
What are the key properties of 1-[3-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]azetidin-1-yl]-2-(dimethylamino)ethanone?
1-[3-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]azetidin-1-yl]-2-(dimethylamino)ethanone has a molecular weight of 507.40 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]pyrazol-1-yl]azetidin-1-yl]-2-(dimethylamino)ethanone is sourced from PubChem (CID 11547941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).