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

C38H36F4N2O8 — CID 139403517

IUPAC3-[[(2R)-5-(2,4-difluorophenyl)-7-ethoxycarbonyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]methoxy]propyl (2S)-5-(2,4-difluorophenyl)-2-(methoxymethyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(F)cc2F)c2c(n1)O[C@@H](COCCCOC(=O)c1cc(-c3ccc(F)cc3F)c3c(n1)O[C@H](COC)CC3)CC2
InChIInChI=1S/C38H36F4N2O8/c1-3-49-37(45)33-17-29(25-9-5-21(39)15-31(25)41)28-12-8-24(52-36(28)43-33)20-48-13-4-14-50-38(46)34-18-30(26-10-6-22(40)16-32(26)42)27-11-7-23(19-47-2)51-35(27)44-34/h5-6,9-10,15-18,23-24H,3-4,7-8,11-14,19-20H2,1-2H3/t23-,24+/m0/s1
InChIKeyXPQKLCPVACMREX-BJKOFHAPSA-N
MW724.70 g/mol
LogP6.84
Rot. Bonds13

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

3-[[(2R)-5-(2,4-difluorophenyl)-7-ethoxycarbonyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]methoxy]propyl (2S)-5-(2,4-difluorophenyl)-2-(methoxymethyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate (PubChem CID 139403517) has the molecular formula C38H36F4N2O8 and a molecular weight of 724.70 g/mol. Its IUPAC name is 3-[[(2R)-5-(2,4-difluorophenyl)-7-ethoxycarbonyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]methoxy]propyl (2S)-5-(2,4-difluorophenyl)-2-(methoxymethyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate.

Molecular Properties

Compound Name3-[[(2R)-5-(2,4-difluorophenyl)-7-ethoxycarbonyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]methoxy]propyl (2S)-5-(2,4-difluorophenyl)-2-(methoxymethyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate
PubChem CID139403517
Molecular FormulaC38H36F4N2O8
Molecular Weight724.70 g/mol
Exact Mass724.24
IUPAC Name3-[[(2R)-5-(2,4-difluorophenyl)-7-ethoxycarbonyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]methoxy]propyl (2S)-5-(2,4-difluorophenyl)-2-(methoxymethyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(F)cc2F)c2c(n1)O[C@@H](COCCCOC(=O)c1cc(-c3ccc(F)cc3F)c3c(n1)O[C@H](COC)CC3)CC2
InChIInChI=1S/C38H36F4N2O8/c1-3-49-37(45)33-17-29(25-9-5-21(39)15-31(25)41)28-12-8-24(52-36(28)43-33)20-48-13-4-14-50-38(46)34-18-30(26-10-6-22(40)16-32(26)42)27-11-7-23(19-47-2)51-35(27)44-34/h5-6,9-10,15-18,23-24H,3-4,7-8,11-14,19-20H2,1-2H3/t23-,24+/m0/s1
InChIKeyXPQKLCPVACMREX-BJKOFHAPSA-N
XLogP6.84
TPSA115.30 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.70
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[[(2R)-5-(2,4-difluorophenyl)-7-ethoxycarbonyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]methoxy]propyl (2S)-5-(2,4-difluorophenyl)-2-(methoxymethyl)-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 3-[[(2R)-5-(2,4-difluorophenyl)-7-ethoxycarbonyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]methoxy]propyl (2S)-5-(2,4-difluorophenyl)-2-(methoxymethyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate?
The IUPAC name of 3-[[(2R)-5-(2,4-difluorophenyl)-7-ethoxycarbonyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]methoxy]propyl (2S)-5-(2,4-difluorophenyl)-2-(methoxymethyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate (CID 139403517) is 3-[[(2R)-5-(2,4-difluorophenyl)-7-ethoxycarbonyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]methoxy]propyl (2S)-5-(2,4-difluorophenyl)-2-(methoxymethyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate.
What is the SMILES notation for 3-[[(2R)-5-(2,4-difluorophenyl)-7-ethoxycarbonyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]methoxy]propyl (2S)-5-(2,4-difluorophenyl)-2-(methoxymethyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate?
The canonical SMILES for 3-[[(2R)-5-(2,4-difluorophenyl)-7-ethoxycarbonyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]methoxy]propyl (2S)-5-(2,4-difluorophenyl)-2-(methoxymethyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate is CCOC(=O)c1cc(-c2ccc(F)cc2F)c2c(n1)O[C@@H](COCCCOC(=O)c1cc(-c3ccc(F)cc3F)c3c(n1)O[C@H](COC)CC3)CC2.
What is the InChIKey of 3-[[(2R)-5-(2,4-difluorophenyl)-7-ethoxycarbonyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]methoxy]propyl (2S)-5-(2,4-difluorophenyl)-2-(methoxymethyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate?
The InChIKey is XPQKLCPVACMREX-BJKOFHAPSA-N. The full InChI is InChI=1S/C38H36F4N2O8/c1-3-49-37(45)33-17-29(25-9-5-21(39)15-31(25)41)28-12-8-24(52-36(28)43-33)20-48-13-4-14-50-38(46)34-18-30(26-10-6-22(40)16-32(26)42)27-11-7-23(19-47-2)51-35(27)44-34/h5-6,9-10,15-18,23-24H,3-4,7-8,11-14,19-20H2,1-2H3/t23-,24+/m0/s1.
What are the key properties of 3-[[(2R)-5-(2,4-difluorophenyl)-7-ethoxycarbonyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]methoxy]propyl (2S)-5-(2,4-difluorophenyl)-2-(methoxymethyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate?
3-[[(2R)-5-(2,4-difluorophenyl)-7-ethoxycarbonyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]methoxy]propyl (2S)-5-(2,4-difluorophenyl)-2-(methoxymethyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate has a molecular weight of 724.70 g/mol, XLogP of 6.84, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-5-(2,4-difluorophenyl)-7-ethoxycarbonyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]methoxy]propyl (2S)-5-(2,4-difluorophenyl)-2-(methoxymethyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate is sourced from PubChem (CID 139403517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).