methyl 2-[6-[4-fluoro-4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-7-methoxy-2H-thiopyrano[2,3-b]pyridin-4-yl]-2-oxoacetate

C25H24F2N2O5S — CID 143403032

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
• PubChem CID: 143403032
• Molecular Formula: C25H24F2N2O5S
• Molecular Weight: 502.54 g/mol
• Exact Mass: 502.14
• 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
• SMILES: COC(=O)C(=O)C1=CCSc2nc(OC)c(C(=O)N3CCC(F)(Cc4ccc(F)cc4)CC3)cc21
• 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
• InChIKey: ZMMXEAKYGQTKQW-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 85.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
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'}

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).