methyl (4S)-4-[2-[(1R)-1,2-difluoroethyl]-3-fluorophenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate

C18H16F3NO4 — CID 162498027

IUPACmethyl (4S)-4-[2-[(1R)-1,2-difluoroethyl]-3-fluorophenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate
SMILESCOC(=O)C1=C(C)NC2=C(C(=O)OC2)[C@H]1c1cccc(F)c1[C@@H](F)CF
InChIInChI=1S/C18H16F3NO4/c1-8-13(17(23)25-2)15(16-12(22-8)7-26-18(16)24)9-4-3-5-10(20)14(9)11(21)6-19/h3-5,11,15,22H,6-7H2,1-2H3/t11-,15-/m0/s1
InChIKeyKRHZMRFKZLHKFE-NHYWBVRUSA-N
MW367.32 g/mol
LogP2.75
Rot. Bonds4

About methyl (4S)-4-[2-[(1R)-1,2-difluoroethyl]-3-fluorophenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate

methyl (4S)-4-[2-[(1R)-1,2-difluoroethyl]-3-fluorophenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate (PubChem CID 162498027) has the molecular formula C18H16F3NO4 and a molecular weight of 367.32 g/mol. Its IUPAC name is methyl (4S)-4-[2-[(1R)-1,2-difluoroethyl]-3-fluorophenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-4-[2-[(1R)-1,2-difluoroethyl]-3-fluorophenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate
PubChem CID162498027
Molecular FormulaC18H16F3NO4
Molecular Weight367.32 g/mol
Exact Mass367.10
IUPAC Namemethyl (4S)-4-[2-[(1R)-1,2-difluoroethyl]-3-fluorophenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate
SMILESCOC(=O)C1=C(C)NC2=C(C(=O)OC2)[C@H]1c1cccc(F)c1[C@@H](F)CF
InChIInChI=1S/C18H16F3NO4/c1-8-13(17(23)25-2)15(16-12(22-8)7-26-18(16)24)9-4-3-5-10(20)14(9)11(21)6-19/h3-5,11,15,22H,6-7H2,1-2H3/t11-,15-/m0/s1
InChIKeyKRHZMRFKZLHKFE-NHYWBVRUSA-N
XLogP2.75
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.32
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (4S)-4-[2-[(1R)-1,2-difluoroethyl]-3-fluorophenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate with MolForge

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Related Compounds

methyl (4R)-4-[2-[(1S)-1,2-difluoroethyl]-3-fluorophenyl]-2-(fluoromethyl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;molecular hydrogen
CID 163941329
methyl (4S)-4-[3-fluoro-2-(2-fluoroethyl)phenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate
CID 162519206
methyl 2-ethyl-4-(2-ethyl-3-fluorophenyl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methyl 4-(2-ethyl-3-fluorophenyl)-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate
CID 175883059
methyl (4R)-4-(2-cyclobutyl-3-fluorophenyl)-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate
CID 162498059
4-[3-fluoro-2-(1-fluoroethyl)phenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylic acid
CID 175395127
methyl (4R)-4-[3,5-difluoro-2-[(1R)-1-fluoroethyl]phenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;molecular hydrogen
CID 162519203
methyl (4R)-4-[2-(difluoromethoxy)-3-fluorophenyl]-2-(fluoromethyl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;molecular hydrogen
CID 163553392
(4R)-4-[3-fluoro-2-[(1R)-1-fluoroethyl]phenyl]-2-(fluoromethyl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylic acid
CID 175392553
ethyl 4-(2-methoxycarbonylphenyl)-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate
CID 13242030
3-O-ethyl 5-O-methyl 2-(acetyloxymethyl)-4-[2-(2,2-difluorocyclopropyl)-3-fluorophenyl]-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;methyl (4S)-4-[2-[(1R)-2,2-difluorocyclopropyl]-3-fluorophenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methyl (4R)-4-[2-[(1R)-2,2-difluorocyclopropyl]-3-fluorophenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methyl (4S)-4-[2-[(1S)-2,2-difluorocyclopropyl]-3-fluorophenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methyl (4R)-4-[2-[(1S)-2,2-difluorocyclopropyl]-3-fluorophenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate
CID 163484060
methyl (4R)-4-[3,5-difluoro-2-[(1S)-1-fluoroethyl]phenyl]-2-(fluoromethyl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methyl (4R)-4-[3,5-difluoro-2-[(1R)-1-fluoroethyl]phenyl]-2-(fluoromethyl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate
CID 163412060
methyl (4S)-4-[5-fluoro-4-[(1R)-1-fluoroethyl]-3-pyridinyl]-2-(fluoromethyl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate
CID 168937467

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-[2-[(1R)-1,2-difluoroethyl]-3-fluorophenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate?
The IUPAC name of methyl (4S)-4-[2-[(1R)-1,2-difluoroethyl]-3-fluorophenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate (CID 162498027) is methyl (4S)-4-[2-[(1R)-1,2-difluoroethyl]-3-fluorophenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate.
What is the SMILES notation for methyl (4S)-4-[2-[(1R)-1,2-difluoroethyl]-3-fluorophenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate?
The canonical SMILES for methyl (4S)-4-[2-[(1R)-1,2-difluoroethyl]-3-fluorophenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate is COC(=O)C1=C(C)NC2=C(C(=O)OC2)[C@H]1c1cccc(F)c1[C@@H](F)CF.
What is the InChIKey of methyl (4S)-4-[2-[(1R)-1,2-difluoroethyl]-3-fluorophenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate?
The InChIKey is KRHZMRFKZLHKFE-NHYWBVRUSA-N. The full InChI is InChI=1S/C18H16F3NO4/c1-8-13(17(23)25-2)15(16-12(22-8)7-26-18(16)24)9-4-3-5-10(20)14(9)11(21)6-19/h3-5,11,15,22H,6-7H2,1-2H3/t11-,15-/m0/s1.
What are the key properties of methyl (4S)-4-[2-[(1R)-1,2-difluoroethyl]-3-fluorophenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate?
methyl (4S)-4-[2-[(1R)-1,2-difluoroethyl]-3-fluorophenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate has a molecular weight of 367.32 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-[2-[(1R)-1,2-difluoroethyl]-3-fluorophenyl]-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate is sourced from PubChem (CID 162498027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).