methyl (4S)-4-(4-ethyl-3-pyridinyl)-2-(fluoromethyl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate

C17H17FN2O4 — CID 168937492

IUPACmethyl (4S)-4-(4-ethyl-3-pyridinyl)-2-(fluoromethyl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate
SMILESCCc1ccncc1[C@@H]1C(C(=O)OC)=C(CF)NC2=C1C(=O)OC2
InChIInChI=1S/C17H17FN2O4/c1-3-9-4-5-19-7-10(9)13-14(16(21)23-2)11(6-18)20-12-8-24-17(22)15(12)13/h4-5,7,13,20H,3,6,8H2,1-2H3/t13-/m1/s1
InChIKeyZOBHYNVBIHUGFD-CYBMUJFWSA-N
MW332.33 g/mol
LogP1.54
Rot. Bonds4

About methyl (4S)-4-(4-ethyl-3-pyridinyl)-2-(fluoromethyl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate

methyl (4S)-4-(4-ethyl-3-pyridinyl)-2-(fluoromethyl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate (PubChem CID 168937492) has the molecular formula C17H17FN2O4 and a molecular weight of 332.33 g/mol. Its IUPAC name is methyl (4S)-4-(4-ethyl-3-pyridinyl)-2-(fluoromethyl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-4-(4-ethyl-3-pyridinyl)-2-(fluoromethyl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate
PubChem CID168937492
Molecular FormulaC17H17FN2O4
Molecular Weight332.33 g/mol
Exact Mass332.12
IUPAC Namemethyl (4S)-4-(4-ethyl-3-pyridinyl)-2-(fluoromethyl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate
SMILESCCc1ccncc1[C@@H]1C(C(=O)OC)=C(CF)NC2=C1C(=O)OC2
InChIInChI=1S/C17H17FN2O4/c1-3-9-4-5-19-7-10(9)13-14(16(21)23-2)11(6-18)20-12-8-24-17(22)15(12)13/h4-5,7,13,20H,3,6,8H2,1-2H3/t13-/m1/s1
InChIKeyZOBHYNVBIHUGFD-CYBMUJFWSA-N
XLogP1.54
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
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
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 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-[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 2-(difluoromethyl)-4-[5-fluoro-4-(1-fluoroethyl)-3-pyridinyl]-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate
CID 168937489
methyl (4S)-2-(difluoromethyl)-4-[5-fluoro-4-[(1R)-1-fluoroethyl]-3-pyridinyl]-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate
CID 168937493
3-O-ethyl 5-O-methyl 2-(acetyloxymethyl)-4-[3,5-difluoro-2-(trifluoromethyl)phenyl]-6-(fluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate;methyl (4R)-4-[3,5-difluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate;methyl (4S)-4-[3,5-difluoro-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate
CID 163762292
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
ethyl 4-(2-methoxycarbonylphenyl)-2-methyl-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate
CID 13242030
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
(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

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-(4-ethyl-3-pyridinyl)-2-(fluoromethyl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate?
The IUPAC name of methyl (4S)-4-(4-ethyl-3-pyridinyl)-2-(fluoromethyl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate (CID 168937492) is methyl (4S)-4-(4-ethyl-3-pyridinyl)-2-(fluoromethyl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate.
What is the SMILES notation for methyl (4S)-4-(4-ethyl-3-pyridinyl)-2-(fluoromethyl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate?
The canonical SMILES for methyl (4S)-4-(4-ethyl-3-pyridinyl)-2-(fluoromethyl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate is CCc1ccncc1[C@@H]1C(C(=O)OC)=C(CF)NC2=C1C(=O)OC2.
What is the InChIKey of methyl (4S)-4-(4-ethyl-3-pyridinyl)-2-(fluoromethyl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate?
The InChIKey is ZOBHYNVBIHUGFD-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H17FN2O4/c1-3-9-4-5-19-7-10(9)13-14(16(21)23-2)11(6-18)20-12-8-24-17(22)15(12)13/h4-5,7,13,20H,3,6,8H2,1-2H3/t13-/m1/s1.
What are the key properties of methyl (4S)-4-(4-ethyl-3-pyridinyl)-2-(fluoromethyl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate?
methyl (4S)-4-(4-ethyl-3-pyridinyl)-2-(fluoromethyl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate has a molecular weight of 332.33 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-(4-ethyl-3-pyridinyl)-2-(fluoromethyl)-5-oxo-4,7-dihydro-1H-furo[3,4-b]pyridine-3-carboxylate is sourced from PubChem (CID 168937492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).