2,2-difluoro-2-fluorosulfonylacetic acid;ethyl 2-(difluoromethoxymethyl)-5-(2,4-difluorophenyl)-3-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate;ethyl 5-(2,4-difluorophenyl)-2-(hydroxymethyl)-3-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate

C41H39F9N2O12S — CID 157137166

About 2,2-difluoro-2-fluorosulfonylacetic acid;ethyl 2-(difluoromethoxymethyl)-5-(2,4-difluorophenyl)-3-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate;ethyl 5-(2,4-difluorophenyl)-2-(hydroxymethyl)-3-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate

2,2-difluoro-2-fluorosulfonylacetic acid;ethyl 2-(difluoromethoxymethyl)-5-(2,4-difluorophenyl)-3-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate;ethyl 5-(2,4-difluorophenyl)-2-(hydroxymethyl)-3-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate (PubChem CID 157137166) has the molecular formula C41H39F9N2O12S and a molecular weight of 954.81 g/mol. Its IUPAC name is 2,2-difluoro-2-fluorosulfonylacetic acid;ethyl 2-(difluoromethoxymethyl)-5-(2,4-difluorophenyl)-3-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate;ethyl 5-(2,4-difluorophenyl)-2-(hydroxymethyl)-3-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate.

Molecular Properties

• Compound Name: 2,2-difluoro-2-fluorosulfonylacetic acid;ethyl 2-(difluoromethoxymethyl)-5-(2,4-difluorophenyl)-3-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate;ethyl 5-(2,4-difluorophenyl)-2-(hydroxymethyl)-3-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate
• PubChem CID: 157137166
• Molecular Formula: C41H39F9N2O12S
• Molecular Weight: 954.81 g/mol
• Exact Mass: 954.21
• IUPAC Name: 2,2-difluoro-2-fluorosulfonylacetic acid;ethyl 2-(difluoromethoxymethyl)-5-(2,4-difluorophenyl)-3-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate;ethyl 5-(2,4-difluorophenyl)-2-(hydroxymethyl)-3-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate
• SMILES: CCOC(=O)c1cc(-c2ccc(F)cc2F)c2c(n1)OC(CO)C(C)C2.CCOC(=O)c1cc(-c2ccc(F)cc2F)c2c(n1)OC(COC(F)F)C(C)C2.O=C(O)C(F)(F)S(=O)(=O)F
• InChI: InChI=1S/C20H19F4NO4.C19H19F2NO4.C2HF3O4S/c1-3-27-19(26)16-8-13(12-5-4-11(21)7-15(12)22)14-6-10(2)17(9-28-20(23)24)29-18(14)25-16;1-3-25-19(24)16-8-13(12-5-4-11(20)7-15(12)21)14-6-10(2)17(9-23)26-18(14)22-16;3-2(4,1(6)7)10(5,8)9/h4-5,7-8,10,17,20H,3,6,9H2,1-2H3;4-5,7-8,10,17,23H,3,6,9H2,1-2H3;(H,6,7)
• InChIKey: AJTGEMUFLYBBQI-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 197.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	954.81
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-fluorosulfonylacetic acid;ethyl 2-(difluoromethoxymethyl)-5-(2,4-difluorophenyl)-3-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate;ethyl 5-(2,4-difluorophenyl)-2-(hydroxymethyl)-3-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate?

The IUPAC name of 2,2-difluoro-2-fluorosulfonylacetic acid;ethyl 2-(difluoromethoxymethyl)-5-(2,4-difluorophenyl)-3-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate;ethyl 5-(2,4-difluorophenyl)-2-(hydroxymethyl)-3-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate (CID 157137166) is 2,2-difluoro-2-fluorosulfonylacetic acid;ethyl 2-(difluoromethoxymethyl)-5-(2,4-difluorophenyl)-3-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate;ethyl 5-(2,4-difluorophenyl)-2-(hydroxymethyl)-3-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate.

What is the SMILES notation for 2,2-difluoro-2-fluorosulfonylacetic acid;ethyl 2-(difluoromethoxymethyl)-5-(2,4-difluorophenyl)-3-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate;ethyl 5-(2,4-difluorophenyl)-2-(hydroxymethyl)-3-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate?

The canonical SMILES for 2,2-difluoro-2-fluorosulfonylacetic acid;ethyl 2-(difluoromethoxymethyl)-5-(2,4-difluorophenyl)-3-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate;ethyl 5-(2,4-difluorophenyl)-2-(hydroxymethyl)-3-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate is CCOC(=O)c1cc(-c2ccc(F)cc2F)c2c(n1)OC(CO)C(C)C2.CCOC(=O)c1cc(-c2ccc(F)cc2F)c2c(n1)OC(COC(F)F)C(C)C2.O=C(O)C(F)(F)S(=O)(=O)F.

What is the InChIKey of 2,2-difluoro-2-fluorosulfonylacetic acid;ethyl 2-(difluoromethoxymethyl)-5-(2,4-difluorophenyl)-3-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate;ethyl 5-(2,4-difluorophenyl)-2-(hydroxymethyl)-3-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate?

The InChIKey is AJTGEMUFLYBBQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F4NO4.C19H19F2NO4.C2HF3O4S/c1-3-27-19(26)16-8-13(12-5-4-11(21)7-15(12)22)14-6-10(2)17(9-28-20(23)24)29-18(14)25-16;1-3-25-19(24)16-8-13(12-5-4-11(20)7-15(12)21)14-6-10(2)17(9-23)26-18(14)22-16;3-2(4,1(6)7)10(5,8)9/h4-5,7-8,10,17,20H,3,6,9H2,1-2H3;4-5,7-8,10,17,23H,3,6,9H2,1-2H3;(H,6,7).

What are the key properties of 2,2-difluoro-2-fluorosulfonylacetic acid;ethyl 2-(difluoromethoxymethyl)-5-(2,4-difluorophenyl)-3-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate;ethyl 5-(2,4-difluorophenyl)-2-(hydroxymethyl)-3-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate?

2,2-difluoro-2-fluorosulfonylacetic acid;ethyl 2-(difluoromethoxymethyl)-5-(2,4-difluorophenyl)-3-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate;ethyl 5-(2,4-difluorophenyl)-2-(hydroxymethyl)-3-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate has a molecular weight of 954.81 g/mol, XLogP of 7.48, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-difluoro-2-fluorosulfonylacetic acid;ethyl 2-(difluoromethoxymethyl)-5-(2,4-difluorophenyl)-3-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate;ethyl 5-(2,4-difluorophenyl)-2-(hydroxymethyl)-3-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate is sourced from PubChem (CID 157137166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).