2-[[(2R)-5-(2,4-difluorophenyl)-7-ethoxycarbonyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]methoxy]ethyl (2S)-5-(2,4-difluorophenyl)-2-(hydroxymethyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate

C36H32F4N2O8 — CID 134377225

IUPAC2-[[(2R)-5-(2,4-difluorophenyl)-7-ethoxycarbonyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]methoxy]ethyl (2S)-5-(2,4-difluorophenyl)-2-(hydroxymethyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(F)cc2F)c2c(n1)O[C@@H](COCCOC(=O)c1cc(-c3ccc(F)cc3F)c3c(n1)O[C@H](CO)CC3)CC2
InChIInChI=1S/C36H32F4N2O8/c1-2-47-35(44)31-15-27(23-7-3-19(37)13-29(23)39)26-10-6-22(50-34(26)41-31)18-46-11-12-48-36(45)32-16-28(24-8-4-20(38)14-30(24)40)25-9-5-21(17-43)49-33(25)42-32/h3-4,7-8,13-16,21-22,43H,2,5-6,9-12,17-18H2,1H3/t21-,22+/m0/s1
InChIKeyAXYBENROCZTYJF-FCHUYYIVSA-N
MW696.65 g/mol
LogP5.80
Rot. Bonds11

About 2-[[(2R)-5-(2,4-difluorophenyl)-7-ethoxycarbonyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]methoxy]ethyl (2S)-5-(2,4-difluorophenyl)-2-(hydroxymethyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate

2-[[(2R)-5-(2,4-difluorophenyl)-7-ethoxycarbonyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]methoxy]ethyl (2S)-5-(2,4-difluorophenyl)-2-(hydroxymethyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate (PubChem CID 134377225) has the molecular formula C36H32F4N2O8 and a molecular weight of 696.65 g/mol. Its IUPAC name is 2-[[(2R)-5-(2,4-difluorophenyl)-7-ethoxycarbonyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]methoxy]ethyl (2S)-5-(2,4-difluorophenyl)-2-(hydroxymethyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate.

Molecular Properties

Compound Name2-[[(2R)-5-(2,4-difluorophenyl)-7-ethoxycarbonyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]methoxy]ethyl (2S)-5-(2,4-difluorophenyl)-2-(hydroxymethyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate
PubChem CID134377225
Molecular FormulaC36H32F4N2O8
Molecular Weight696.65 g/mol
Exact Mass696.21
IUPAC Name2-[[(2R)-5-(2,4-difluorophenyl)-7-ethoxycarbonyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]methoxy]ethyl (2S)-5-(2,4-difluorophenyl)-2-(hydroxymethyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(F)cc2F)c2c(n1)O[C@@H](COCCOC(=O)c1cc(-c3ccc(F)cc3F)c3c(n1)O[C@H](CO)CC3)CC2
InChIInChI=1S/C36H32F4N2O8/c1-2-47-35(44)31-15-27(23-7-3-19(37)13-29(23)39)26-10-6-22(50-34(26)41-31)18-46-11-12-48-36(45)32-16-28(24-8-4-20(38)14-30(24)40)25-9-5-21(17-43)49-33(25)42-32/h3-4,7-8,13-16,21-22,43H,2,5-6,9-12,17-18H2,1H3/t21-,22+/m0/s1
InChIKeyAXYBENROCZTYJF-FCHUYYIVSA-N
XLogP5.80
TPSA126.30 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.65
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[[(2R)-5-(2,4-difluorophenyl)-7-ethoxycarbonyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]methoxy]ethyl (2S)-5-(2,4-difluorophenyl)-2-(hydroxymethyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-5-(2,4-difluorophenyl)-7-ethoxycarbonyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]methoxy]ethyl (2S)-5-(2,4-difluorophenyl)-2-(hydroxymethyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate?
The IUPAC name of 2-[[(2R)-5-(2,4-difluorophenyl)-7-ethoxycarbonyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]methoxy]ethyl (2S)-5-(2,4-difluorophenyl)-2-(hydroxymethyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate (CID 134377225) is 2-[[(2R)-5-(2,4-difluorophenyl)-7-ethoxycarbonyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]methoxy]ethyl (2S)-5-(2,4-difluorophenyl)-2-(hydroxymethyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate.
What is the SMILES notation for 2-[[(2R)-5-(2,4-difluorophenyl)-7-ethoxycarbonyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]methoxy]ethyl (2S)-5-(2,4-difluorophenyl)-2-(hydroxymethyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate?
The canonical SMILES for 2-[[(2R)-5-(2,4-difluorophenyl)-7-ethoxycarbonyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]methoxy]ethyl (2S)-5-(2,4-difluorophenyl)-2-(hydroxymethyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate is CCOC(=O)c1cc(-c2ccc(F)cc2F)c2c(n1)O[C@@H](COCCOC(=O)c1cc(-c3ccc(F)cc3F)c3c(n1)O[C@H](CO)CC3)CC2.
What is the InChIKey of 2-[[(2R)-5-(2,4-difluorophenyl)-7-ethoxycarbonyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]methoxy]ethyl (2S)-5-(2,4-difluorophenyl)-2-(hydroxymethyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate?
The InChIKey is AXYBENROCZTYJF-FCHUYYIVSA-N. The full InChI is InChI=1S/C36H32F4N2O8/c1-2-47-35(44)31-15-27(23-7-3-19(37)13-29(23)39)26-10-6-22(50-34(26)41-31)18-46-11-12-48-36(45)32-16-28(24-8-4-20(38)14-30(24)40)25-9-5-21(17-43)49-33(25)42-32/h3-4,7-8,13-16,21-22,43H,2,5-6,9-12,17-18H2,1H3/t21-,22+/m0/s1.
What are the key properties of 2-[[(2R)-5-(2,4-difluorophenyl)-7-ethoxycarbonyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]methoxy]ethyl (2S)-5-(2,4-difluorophenyl)-2-(hydroxymethyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate?
2-[[(2R)-5-(2,4-difluorophenyl)-7-ethoxycarbonyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]methoxy]ethyl (2S)-5-(2,4-difluorophenyl)-2-(hydroxymethyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate has a molecular weight of 696.65 g/mol, XLogP of 5.80, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-5-(2,4-difluorophenyl)-7-ethoxycarbonyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]methoxy]ethyl (2S)-5-(2,4-difluorophenyl)-2-(hydroxymethyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate is sourced from PubChem (CID 134377225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).