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

C17H15F3N2O4 — CID 168937467

IUPACmethyl (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
SMILESCOC(=O)C1=C(CF)NC2=C(C(=O)OC2)[C@@H]1c1cncc(F)c1[C@@H](C)F
InChIInChI=1S/C17H15F3N2O4/c1-7(19)12-8(4-21-5-9(12)20)13-14(16(23)25-2)10(3-18)22-11-6-26-17(24)15(11)13/h4-5,7,13,22H,3,6H2,1-2H3/t7-,13-/m1/s1
InChIKeyAXUYWPLQZMUFND-FUXBKTLASA-N
MW368.31 g/mol
LogP2.15
Rot. Bonds4

About 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

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 (PubChem CID 168937467) has the molecular formula C17H15F3N2O4 and a molecular weight of 368.31 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID168937467
Molecular FormulaC17H15F3N2O4
Molecular Weight368.31 g/mol
Exact Mass368.10
IUPAC Namemethyl (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
SMILESCOC(=O)C1=C(CF)NC2=C(C(=O)OC2)[C@@H]1c1cncc(F)c1[C@@H](C)F
InChIInChI=1S/C17H15F3N2O4/c1-7(19)12-8(4-21-5-9(12)20)13-14(16(23)25-2)10(3-18)22-11-6-26-17(24)15(11)13/h4-5,7,13,22H,3,6H2,1-2H3/t7-,13-/m1/s1
InChIKeyAXUYWPLQZMUFND-FUXBKTLASA-N
XLogP2.15
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.31
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

Diethyl 1',4'-dihydro-2',6'-dimethyl-(3,4'-bipyridine)-3',5'-dicarboxylate
CID 100279
Dimethyl 2,6-dimethyl-4-pyridin-3-yl-1,4-dihydropyridine-3,5-dicarboxylate
CID 782061
Diethyl 1',2',6'-trimethyl-1',4'-dihydro-3,4'-bipyridine-3',5'-dicarboxylate
CID 758229
3-O-methyl 5-O-propan-2-yl 2,6-dimethyl-4-pyridin-3-yl-1,4-dihydropyridine-3,5-dicarboxylate
CID 4964070
2,6-dimethyl-5-[(E)-3-phenylprop-2-enoxy]carbonyl-4-pyridin-3-yl-1,4-dihydropyridine-3-carboxylic acid
CID 22949292
Dipropan-2-yl 2',6'-dimethyl-1',4'-dihydro-3,4'-bipyridine-3',5'-dicarboxylate
CID 10066968
3-O-ethyl 5-O-methyl 2-[2-(dimethylamino)ethoxymethyl]-6-methyl-4-pyridin-4-yl-1,4-dihydropyridine-3,5-dicarboxylate
CID 13663162
Bis(2-methylpropyl) 2',6'-dimethyl-1',4'-dihydro-3,4'-bipyridine-3',5'-dicarboxylate
CID 13763176
3-O-methyl 5-O-(2-methylpropyl) 2,6-dimethyl-4-pyridin-3-yl-1,4-dihydropyridine-3,5-dicarboxylate
CID 13763177
Bis(2-methylpropyl) 2,6-dimethyl-4-pyridin-4-yl-1,4-dihydropyridine-3,5-dicarboxylate
CID 13763219
3-O-methyl 5-O-(2-methylpropyl) 2,6-dimethyl-4-pyridin-4-yl-1,4-dihydropyridine-3,5-dicarboxylate
CID 13763220
Mls003115484
CID 322224

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1=C(CF)NC2=C(C(=O)OC2)[C@@H]1c1cncc(F)c1[C@@H](C)F.
What is the InChIKey of 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?
The InChIKey is AXUYWPLQZMUFND-FUXBKTLASA-N. The full InChI is InChI=1S/C17H15F3N2O4/c1-7(19)12-8(4-21-5-9(12)20)13-14(16(23)25-2)10(3-18)22-11-6-26-17(24)15(11)13/h4-5,7,13,22H,3,6H2,1-2H3/t7-,13-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 368.31 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168937467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).