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

C40H36F4N2O6 — CID 134376863

IUPAC2-[2-[(2R)-5-(2,4-difluorophenyl)-7-ethoxycarbonyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]cyclopropyl]ethyl (2S)-2-cyclopropyl-5-(2,4-difluorophenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(F)cc2F)c2c(n1)O[C@@H](C1CC1CCOC(=O)c1cc(-c3ccc(F)cc3F)c3c(n1)O[C@H](C1CC1)CC3)CC2
InChIInChI=1S/C40H36F4N2O6/c1-2-49-39(47)33-18-29(24-7-5-22(41)16-31(24)43)27-10-12-36(52-38(27)45-33)28-15-21(28)13-14-50-40(48)34-19-30(25-8-6-23(42)17-32(25)44)26-9-11-35(20-3-4-20)51-37(26)46-34/h5-8,16-21,28,35-36H,2-4,9-15H2,1H3/t21?,28?,35-,36+/m0/s1
InChIKeyHOGJPAJWNAOTMU-RAQXJHCSSA-N
MW716.73 g/mol
LogP8.22
Rot. Bonds10

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

2-[2-[(2R)-5-(2,4-difluorophenyl)-7-ethoxycarbonyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]cyclopropyl]ethyl (2S)-2-cyclopropyl-5-(2,4-difluorophenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate (PubChem CID 134376863) has the molecular formula C40H36F4N2O6 and a molecular weight of 716.73 g/mol. Its IUPAC name is 2-[2-[(2R)-5-(2,4-difluorophenyl)-7-ethoxycarbonyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]cyclopropyl]ethyl (2S)-2-cyclopropyl-5-(2,4-difluorophenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate.

Molecular Properties

Compound Name2-[2-[(2R)-5-(2,4-difluorophenyl)-7-ethoxycarbonyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]cyclopropyl]ethyl (2S)-2-cyclopropyl-5-(2,4-difluorophenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate
PubChem CID134376863
Molecular FormulaC40H36F4N2O6
Molecular Weight716.73 g/mol
Exact Mass716.25
IUPAC Name2-[2-[(2R)-5-(2,4-difluorophenyl)-7-ethoxycarbonyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]cyclopropyl]ethyl (2S)-2-cyclopropyl-5-(2,4-difluorophenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(F)cc2F)c2c(n1)O[C@@H](C1CC1CCOC(=O)c1cc(-c3ccc(F)cc3F)c3c(n1)O[C@H](C1CC1)CC3)CC2
InChIInChI=1S/C40H36F4N2O6/c1-2-49-39(47)33-18-29(24-7-5-22(41)16-31(24)43)27-10-12-36(52-38(27)45-33)28-15-21(28)13-14-50-40(48)34-19-30(25-8-6-23(42)17-32(25)44)26-9-11-35(20-3-4-20)51-37(26)46-34/h5-8,16-21,28,35-36H,2-4,9-15H2,1H3/t21?,28?,35-,36+/m0/s1
InChIKeyHOGJPAJWNAOTMU-RAQXJHCSSA-N
XLogP8.22
TPSA96.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.73
LogP ≤ 58.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[2-[(2R)-5-(2,4-difluorophenyl)-7-ethoxycarbonyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]cyclopropyl]ethyl (2S)-2-cyclopropyl-5-(2,4-difluorophenyl)-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-[2-[(2R)-5-(2,4-difluorophenyl)-7-ethoxycarbonyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]cyclopropyl]ethyl (2S)-2-cyclopropyl-5-(2,4-difluorophenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate?
The IUPAC name of 2-[2-[(2R)-5-(2,4-difluorophenyl)-7-ethoxycarbonyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]cyclopropyl]ethyl (2S)-2-cyclopropyl-5-(2,4-difluorophenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate (CID 134376863) is 2-[2-[(2R)-5-(2,4-difluorophenyl)-7-ethoxycarbonyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]cyclopropyl]ethyl (2S)-2-cyclopropyl-5-(2,4-difluorophenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate.
What is the SMILES notation for 2-[2-[(2R)-5-(2,4-difluorophenyl)-7-ethoxycarbonyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]cyclopropyl]ethyl (2S)-2-cyclopropyl-5-(2,4-difluorophenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate?
The canonical SMILES for 2-[2-[(2R)-5-(2,4-difluorophenyl)-7-ethoxycarbonyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]cyclopropyl]ethyl (2S)-2-cyclopropyl-5-(2,4-difluorophenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate is CCOC(=O)c1cc(-c2ccc(F)cc2F)c2c(n1)O[C@@H](C1CC1CCOC(=O)c1cc(-c3ccc(F)cc3F)c3c(n1)O[C@H](C1CC1)CC3)CC2.
What is the InChIKey of 2-[2-[(2R)-5-(2,4-difluorophenyl)-7-ethoxycarbonyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]cyclopropyl]ethyl (2S)-2-cyclopropyl-5-(2,4-difluorophenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate?
The InChIKey is HOGJPAJWNAOTMU-RAQXJHCSSA-N. The full InChI is InChI=1S/C40H36F4N2O6/c1-2-49-39(47)33-18-29(24-7-5-22(41)16-31(24)43)27-10-12-36(52-38(27)45-33)28-15-21(28)13-14-50-40(48)34-19-30(25-8-6-23(42)17-32(25)44)26-9-11-35(20-3-4-20)51-37(26)46-34/h5-8,16-21,28,35-36H,2-4,9-15H2,1H3/t21?,28?,35-,36+/m0/s1.
What are the key properties of 2-[2-[(2R)-5-(2,4-difluorophenyl)-7-ethoxycarbonyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]cyclopropyl]ethyl (2S)-2-cyclopropyl-5-(2,4-difluorophenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate?
2-[2-[(2R)-5-(2,4-difluorophenyl)-7-ethoxycarbonyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]cyclopropyl]ethyl (2S)-2-cyclopropyl-5-(2,4-difluorophenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate has a molecular weight of 716.73 g/mol, XLogP of 8.22, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2R)-5-(2,4-difluorophenyl)-7-ethoxycarbonyl-3,4-dihydro-2H-pyrano[2,3-b]pyridin-2-yl]cyclopropyl]ethyl (2S)-2-cyclopropyl-5-(2,4-difluorophenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine-7-carboxylate is sourced from PubChem (CID 134376863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).