Methyl 6-[cyclopropyl(methyl)carbamoyl]-3-[5-methoxy-2-(2-methoxyethoxymethoxycarbonyl)-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylate

C₂₅H₂₇F₃N₂O₁₁S — CID 118879081

About Methyl 6-[cyclopropyl(methyl)carbamoyl]-3-[5-methoxy-2-(2-methoxyethoxymethoxycarbonyl)-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylate

Methyl 6-[cyclopropyl(methyl)carbamoyl]-3-[5-methoxy-2-(2-methoxyethoxymethoxycarbonyl)-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylate (PubChem CID 118879081) has the molecular formula C₂₅H₂₇F₃N₂O₁₁S and a molecular weight of 620.55 g/mol. Its IUPAC name is methyl 6-[cyclopropyl(methyl)carbamoyl]-3-[5-methoxy-2-(2-methoxyethoxymethoxycarbonyl)-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: Methyl 6-[cyclopropyl(methyl)carbamoyl]-3-[5-methoxy-2-(2-methoxyethoxymethoxycarbonyl)-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylate
• PubChem CID: 118879081
• Molecular Formula: C₂₅H₂₇F₃N₂O₁₁S
• Molecular Weight: 620.55 g/mol
• Exact Mass: 620.13
• IUPAC Name: methyl 6-[cyclopropyl(methyl)carbamoyl]-3-[5-methoxy-2-(2-methoxyethoxymethoxycarbonyl)-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylate
• SMILES: COCCOCOC(=O)c1cc(OS(=O)(=O)C(F)(F)F)c(OC)cc1-c1ccc(C(=O)N(C)C2CC2)nc1C(=O)OC
• InChI: InChI=1S/C25H27F3N2O11S/c1-30(14-5-6-14)22(31)18-8-7-15(21(29-18)24(33)38-4)16-11-19(37-3)20(41-42(34,35)25(26,27)28)12-17(16)23(32)40-13-39-10-9-36-2/h7-8,11-12,14H,5-6,9-10,13H2,1-4H3
• InChIKey: DNNSCCZABDUVMF-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 156.86 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.55
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Methyl 6-[cyclopropyl(methyl)carbamoyl]-3-[5-methoxy-2-(2-methoxyethoxymethoxycarbonyl)-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylate?

The IUPAC name of Methyl 6-[cyclopropyl(methyl)carbamoyl]-3-[5-methoxy-2-(2-methoxyethoxymethoxycarbonyl)-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylate (CID 118879081) is methyl 6-[cyclopropyl(methyl)carbamoyl]-3-[5-methoxy-2-(2-methoxyethoxymethoxycarbonyl)-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylate.

What is the SMILES notation for Methyl 6-[cyclopropyl(methyl)carbamoyl]-3-[5-methoxy-2-(2-methoxyethoxymethoxycarbonyl)-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylate?

The canonical SMILES for Methyl 6-[cyclopropyl(methyl)carbamoyl]-3-[5-methoxy-2-(2-methoxyethoxymethoxycarbonyl)-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylate is COCCOCOC(=O)c1cc(OS(=O)(=O)C(F)(F)F)c(OC)cc1-c1ccc(C(=O)N(C)C2CC2)nc1C(=O)OC.

What is the InChIKey of Methyl 6-[cyclopropyl(methyl)carbamoyl]-3-[5-methoxy-2-(2-methoxyethoxymethoxycarbonyl)-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylate?

The InChIKey is DNNSCCZABDUVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N2O11S/c1-30(14-5-6-14)22(31)18-8-7-15(21(29-18)24(33)38-4)16-11-19(37-3)20(41-42(34,35)25(26,27)28)12-17(16)23(32)40-13-39-10-9-36-2/h7-8,11-12,14H,5-6,9-10,13H2,1-4H3.

What are the key properties of Methyl 6-[cyclopropyl(methyl)carbamoyl]-3-[5-methoxy-2-(2-methoxyethoxymethoxycarbonyl)-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylate?

Methyl 6-[cyclopropyl(methyl)carbamoyl]-3-[5-methoxy-2-(2-methoxyethoxymethoxycarbonyl)-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylate has a molecular weight of 620.55 g/mol, XLogP of 2.78, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 6-[cyclopropyl(methyl)carbamoyl]-3-[5-methoxy-2-(2-methoxyethoxymethoxycarbonyl)-4-(trifluoromethylsulfonyloxy)phenyl]pyridine-2-carboxylate is sourced from PubChem (CID 118879081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118879081 — identifiers, structure, computed properties (public domain)

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