About methyl 2-[6-[4-fluoro-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-7-methoxy-2H-thiopyrano[2,3-b]pyridin-4-yl]-2-oxoacetate
methyl 2-[6-[4-fluoro-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-7-methoxy-2H-thiopyrano[2,3-b]pyridin-4-yl]-2-oxoacetate (PubChem CID 143403032) has the molecular formula C25H24F2N2O5S
and a molecular weight of 502.54 g/mol. Its IUPAC name is methyl 2-[6-[4-fluoro-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-7-methoxy-2H-thiopyrano[2,3-b]pyridin-4-yl]-2-oxoacetate.
Molecular Properties
| Compound Name | methyl 2-[6-[4-fluoro-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-7-methoxy-2H-thiopyrano[2,3-b]pyridin-4-yl]-2-oxoacetate |
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| PubChem CID | 143403032 |
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| Molecular Formula | C25H24F2N2O5S |
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| Molecular Weight | 502.54 g/mol |
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| Exact Mass | 502.14 |
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| IUPAC Name | methyl 2-[6-[4-fluoro-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-7-methoxy-2H-thiopyrano[2,3-b]pyridin-4-yl]-2-oxoacetate |
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| SMILES | COC(=O)C(=O)C1=CCSc2nc(OC)c(C(=O)N3CCC(F)(Cc4ccc(F)cc4)CC3)cc21 |
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| InChI | InChI=1S/C25H24F2N2O5S/c1-33-21-19(13-18-17(20(30)24(32)34-2)7-12-35-22(18)28-21)23(31)29-10-8-25(27,9-11-29)14-15-3-5-16(26)6-4-15/h3-7,13H,8-12,14H2,1-2H3 |
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| InChIKey | ZMMXEAKYGQTKQW-UHFFFAOYSA-N |
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| XLogP | 3.65 |
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| TPSA | 85.80 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 502.54 |
| LogP ≤ 5 | 3.65 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'diketo_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl 2-[6-[4-fluoro-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-7-methoxy-2H-thiopyrano[2,3-b]pyridin-4-yl]-2-oxoacetate?
The IUPAC name of methyl 2-[6-[4-fluoro-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-7-methoxy-2H-thiopyrano[2,3-b]pyridin-4-yl]-2-oxoacetate (CID 143403032) is methyl 2-[6-[4-fluoro-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-7-methoxy-2H-thiopyrano[2,3-b]pyridin-4-yl]-2-oxoacetate.
What is the SMILES notation for methyl 2-[6-[4-fluoro-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-7-methoxy-2H-thiopyrano[2,3-b]pyridin-4-yl]-2-oxoacetate?
The canonical SMILES for methyl 2-[6-[4-fluoro-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-7-methoxy-2H-thiopyrano[2,3-b]pyridin-4-yl]-2-oxoacetate is COC(=O)C(=O)C1=CCSc2nc(OC)c(C(=O)N3CCC(F)(Cc4ccc(F)cc4)CC3)cc21.
What is the InChIKey of methyl 2-[6-[4-fluoro-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-7-methoxy-2H-thiopyrano[2,3-b]pyridin-4-yl]-2-oxoacetate?
The InChIKey is ZMMXEAKYGQTKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N2O5S/c1-33-21-19(13-18-17(20(30)24(32)34-2)7-12-35-22(18)28-21)23(31)29-10-8-25(27,9-11-29)14-15-3-5-16(26)6-4-15/h3-7,13H,8-12,14H2,1-2H3.
What are the key properties of methyl 2-[6-[4-fluoro-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-7-methoxy-2H-thiopyrano[2,3-b]pyridin-4-yl]-2-oxoacetate?
methyl 2-[6-[4-fluoro-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-7-methoxy-2H-thiopyrano[2,3-b]pyridin-4-yl]-2-oxoacetate has a molecular weight of 502.54 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[4-fluoro-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-7-methoxy-2H-thiopyrano[2,3-b]pyridin-4-yl]-2-oxoacetate is sourced from PubChem (CID 143403032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).