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

C40H40F4N2O6 — CID 134376965

IUPAC4-[(2R)-5-(2,4-difluorophenyl)-7-ethoxycarbonyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]pentyl (2S)-5-(2,4-difluorophenyl)-2-propan-2-yl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(F)cc2F)c2c(n1)O[C@@H](C(C)CCCOC(=O)c1cc(-c3ccc(F)cc3F)c3c(n1)O[C@H](C(C)C)CC3)CC2
InChIInChI=1S/C40H40F4N2O6/c1-5-49-39(47)33-19-29(25-10-8-23(41)17-31(25)43)28-13-15-36(52-38(28)45-33)22(4)7-6-16-50-40(48)34-20-30(26-11-9-24(42)18-32(26)44)27-12-14-35(21(2)3)51-37(27)46-34/h8-11,17-22,35-36H,5-7,12-16H2,1-4H3/t22?,35-,36+/m0/s1
InChIKeyNWLGTFIVTVTZMV-OTJSOTAXSA-N
MW720.76 g/mol
LogP8.86
Rot. Bonds11

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

4-[(2R)-5-(2,4-difluorophenyl)-7-ethoxycarbonyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]pentyl (2S)-5-(2,4-difluorophenyl)-2-propan-2-yl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate (PubChem CID 134376965) has the molecular formula C40H40F4N2O6 and a molecular weight of 720.76 g/mol. Its IUPAC name is 4-[(2R)-5-(2,4-difluorophenyl)-7-ethoxycarbonyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]pentyl (2S)-5-(2,4-difluorophenyl)-2-propan-2-yl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate.

Molecular Properties

Compound Name4-[(2R)-5-(2,4-difluorophenyl)-7-ethoxycarbonyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]pentyl (2S)-5-(2,4-difluorophenyl)-2-propan-2-yl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate
PubChem CID134376965
Molecular FormulaC40H40F4N2O6
Molecular Weight720.76 g/mol
Exact Mass720.28
IUPAC Name4-[(2R)-5-(2,4-difluorophenyl)-7-ethoxycarbonyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]pentyl (2S)-5-(2,4-difluorophenyl)-2-propan-2-yl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(F)cc2F)c2c(n1)O[C@@H](C(C)CCCOC(=O)c1cc(-c3ccc(F)cc3F)c3c(n1)O[C@H](C(C)C)CC3)CC2
InChIInChI=1S/C40H40F4N2O6/c1-5-49-39(47)33-19-29(25-10-8-23(41)17-31(25)43)28-13-15-36(52-38(28)45-33)22(4)7-6-16-50-40(48)34-20-30(26-11-9-24(42)18-32(26)44)27-12-14-35(21(2)3)51-37(27)46-34/h8-11,17-22,35-36H,5-7,12-16H2,1-4H3/t22?,35-,36+/m0/s1
InChIKeyNWLGTFIVTVTZMV-OTJSOTAXSA-N
XLogP8.86
TPSA96.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.76
LogP ≤ 58.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[(2R)-5-(2,4-difluorophenyl)-7-ethoxycarbonyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]pentyl (2S)-5-(2,4-difluorophenyl)-2-propan-2-yl-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 4-[(2R)-5-(2,4-difluorophenyl)-7-ethoxycarbonyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]pentyl (2S)-5-(2,4-difluorophenyl)-2-propan-2-yl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate?
The IUPAC name of 4-[(2R)-5-(2,4-difluorophenyl)-7-ethoxycarbonyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]pentyl (2S)-5-(2,4-difluorophenyl)-2-propan-2-yl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate (CID 134376965) is 4-[(2R)-5-(2,4-difluorophenyl)-7-ethoxycarbonyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]pentyl (2S)-5-(2,4-difluorophenyl)-2-propan-2-yl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate.
What is the SMILES notation for 4-[(2R)-5-(2,4-difluorophenyl)-7-ethoxycarbonyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]pentyl (2S)-5-(2,4-difluorophenyl)-2-propan-2-yl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate?
The canonical SMILES for 4-[(2R)-5-(2,4-difluorophenyl)-7-ethoxycarbonyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]pentyl (2S)-5-(2,4-difluorophenyl)-2-propan-2-yl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate is CCOC(=O)c1cc(-c2ccc(F)cc2F)c2c(n1)O[C@@H](C(C)CCCOC(=O)c1cc(-c3ccc(F)cc3F)c3c(n1)O[C@H](C(C)C)CC3)CC2.
What is the InChIKey of 4-[(2R)-5-(2,4-difluorophenyl)-7-ethoxycarbonyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]pentyl (2S)-5-(2,4-difluorophenyl)-2-propan-2-yl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate?
The InChIKey is NWLGTFIVTVTZMV-OTJSOTAXSA-N. The full InChI is InChI=1S/C40H40F4N2O6/c1-5-49-39(47)33-19-29(25-10-8-23(41)17-31(25)43)28-13-15-36(52-38(28)45-33)22(4)7-6-16-50-40(48)34-20-30(26-11-9-24(42)18-32(26)44)27-12-14-35(21(2)3)51-37(27)46-34/h8-11,17-22,35-36H,5-7,12-16H2,1-4H3/t22?,35-,36+/m0/s1.
What are the key properties of 4-[(2R)-5-(2,4-difluorophenyl)-7-ethoxycarbonyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]pentyl (2S)-5-(2,4-difluorophenyl)-2-propan-2-yl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate?
4-[(2R)-5-(2,4-difluorophenyl)-7-ethoxycarbonyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]pentyl (2S)-5-(2,4-difluorophenyl)-2-propan-2-yl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate has a molecular weight of 720.76 g/mol, XLogP of 8.86, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-5-(2,4-difluorophenyl)-7-ethoxycarbonyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]pentyl (2S)-5-(2,4-difluorophenyl)-2-propan-2-yl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate is sourced from PubChem (CID 134376965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).