ethyl 2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxycarbamoyl]-3-(2-fluoro-4-trimethylsilylanilino)furo[3,2-c]pyridine-7-carboxylate

C26H32FN3O7Si — CID 59704739

About ethyl 2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxycarbamoyl]-3-(2-fluoro-4-trimethylsilylanilino)furo[3,2-c]pyridine-7-carboxylate

ethyl 2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxycarbamoyl]-3-(2-fluoro-4-trimethylsilylanilino)furo[3,2-c]pyridine-7-carboxylate (PubChem CID 59704739) has the molecular formula C26H32FN3O7Si and a molecular weight of 545.64 g/mol. Its IUPAC name is ethyl 2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxycarbamoyl]-3-(2-fluoro-4-trimethylsilylanilino)furo[3,2-c]pyridine-7-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxycarbamoyl]-3-(2-fluoro-4-trimethylsilylanilino)furo[3,2-c]pyridine-7-carboxylate
• PubChem CID: 59704739
• Molecular Formula: C26H32FN3O7Si
• Molecular Weight: 545.64 g/mol
• Exact Mass: 545.20
• IUPAC Name: ethyl 2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxycarbamoyl]-3-(2-fluoro-4-trimethylsilylanilino)furo[3,2-c]pyridine-7-carboxylate
• SMILES: CCOC(=O)c1cncc2c(Nc3ccc([Si](C)(C)C)cc3F)c(C(=O)NOC[C@H]3COC(C)(C)O3)oc12
• InChI: InChI=1S/C26H32FN3O7Si/c1-7-33-25(32)18-12-28-11-17-21(29-20-9-8-16(10-19(20)27)38(4,5)6)23(36-22(17)18)24(31)30-35-14-15-13-34-26(2,3)37-15/h8-12,15,29H,7,13-14H2,1-6H3,(H,30,31)/t15-/m1/s1
• InChIKey: WWMNKLYZTHPRHY-OAHLLOKOSA-N
• XLogP: 4.25
• TPSA: 121.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.64
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxycarbamoyl]-3-(2-fluoro-4-trimethylsilylanilino)furo[3,2-c]pyridine-7-carboxylate?

The IUPAC name of ethyl 2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxycarbamoyl]-3-(2-fluoro-4-trimethylsilylanilino)furo[3,2-c]pyridine-7-carboxylate (CID 59704739) is ethyl 2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxycarbamoyl]-3-(2-fluoro-4-trimethylsilylanilino)furo[3,2-c]pyridine-7-carboxylate.

What is the SMILES notation for ethyl 2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxycarbamoyl]-3-(2-fluoro-4-trimethylsilylanilino)furo[3,2-c]pyridine-7-carboxylate?

The canonical SMILES for ethyl 2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxycarbamoyl]-3-(2-fluoro-4-trimethylsilylanilino)furo[3,2-c]pyridine-7-carboxylate is CCOC(=O)c1cncc2c(Nc3ccc([Si](C)(C)C)cc3F)c(C(=O)NOC[C@H]3COC(C)(C)O3)oc12.

What is the InChIKey of ethyl 2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxycarbamoyl]-3-(2-fluoro-4-trimethylsilylanilino)furo[3,2-c]pyridine-7-carboxylate?

The InChIKey is WWMNKLYZTHPRHY-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H32FN3O7Si/c1-7-33-25(32)18-12-28-11-17-21(29-20-9-8-16(10-19(20)27)38(4,5)6)23(36-22(17)18)24(31)30-35-14-15-13-34-26(2,3)37-15/h8-12,15,29H,7,13-14H2,1-6H3,(H,30,31)/t15-/m1/s1.

What are the key properties of ethyl 2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxycarbamoyl]-3-(2-fluoro-4-trimethylsilylanilino)furo[3,2-c]pyridine-7-carboxylate?

ethyl 2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxycarbamoyl]-3-(2-fluoro-4-trimethylsilylanilino)furo[3,2-c]pyridine-7-carboxylate has a molecular weight of 545.64 g/mol, XLogP of 4.25, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxycarbamoyl]-3-(2-fluoro-4-trimethylsilylanilino)furo[3,2-c]pyridine-7-carboxylate is sourced from PubChem (CID 59704739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).