2-[[1-[(4-chloro-2-fluorophenyl)methyl]-4-hydroxy-2-oxo-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid

C17H14ClFN2O6 — CID 118981597

IUPAC2-[[1-[(4-chloro-2-fluorophenyl)methyl]-4-hydroxy-2-oxo-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)c2c(n(Cc3ccc(Cl)cc3F)c1=O)COC2
InChIInChI=1S/C17H14ClFN2O6/c18-9-2-1-8(11(19)3-9)5-21-12-7-27-6-10(12)15(24)14(17(21)26)16(25)20-4-13(22)23/h1-3,24H,4-7H2,(H,20,25)(H,22,23)
InChIKeyUTNNCVZUYORHDJ-UHFFFAOYSA-N
MW396.76 g/mol
LogP1.24
Rot. Bonds5

About 2-[[1-[(4-chloro-2-fluorophenyl)methyl]-4-hydroxy-2-oxo-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid

2-[[1-[(4-chloro-2-fluorophenyl)methyl]-4-hydroxy-2-oxo-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid (PubChem CID 118981597) has the molecular formula C17H14ClFN2O6 and a molecular weight of 396.76 g/mol. Its IUPAC name is 2-[[1-[(4-chloro-2-fluorophenyl)methyl]-4-hydroxy-2-oxo-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-[(4-chloro-2-fluorophenyl)methyl]-4-hydroxy-2-oxo-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid
PubChem CID118981597
Molecular FormulaC17H14ClFN2O6
Molecular Weight396.76 g/mol
Exact Mass396.05
IUPAC Name2-[[1-[(4-chloro-2-fluorophenyl)methyl]-4-hydroxy-2-oxo-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)c2c(n(Cc3ccc(Cl)cc3F)c1=O)COC2
InChIInChI=1S/C17H14ClFN2O6/c18-9-2-1-8(11(19)3-9)5-21-12-7-27-6-10(12)15(24)14(17(21)26)16(25)20-4-13(22)23/h1-3,24H,4-7H2,(H,20,25)(H,22,23)
InChIKeyUTNNCVZUYORHDJ-UHFFFAOYSA-N
XLogP1.24
TPSA117.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.76
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(4-chloro-2-fluorophenyl)methyl]-4-hydroxy-2-oxo-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[1-[(4-chloro-2-fluorophenyl)methyl]-4-hydroxy-2-oxo-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid (CID 118981597) is 2-[[1-[(4-chloro-2-fluorophenyl)methyl]-4-hydroxy-2-oxo-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[1-[(4-chloro-2-fluorophenyl)methyl]-4-hydroxy-2-oxo-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[1-[(4-chloro-2-fluorophenyl)methyl]-4-hydroxy-2-oxo-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid is O=C(O)CNC(=O)c1c(O)c2c(n(Cc3ccc(Cl)cc3F)c1=O)COC2.
What is the InChIKey of 2-[[1-[(4-chloro-2-fluorophenyl)methyl]-4-hydroxy-2-oxo-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid?
The InChIKey is UTNNCVZUYORHDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN2O6/c18-9-2-1-8(11(19)3-9)5-21-12-7-27-6-10(12)15(24)14(17(21)26)16(25)20-4-13(22)23/h1-3,24H,4-7H2,(H,20,25)(H,22,23).
What are the key properties of 2-[[1-[(4-chloro-2-fluorophenyl)methyl]-4-hydroxy-2-oxo-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid?
2-[[1-[(4-chloro-2-fluorophenyl)methyl]-4-hydroxy-2-oxo-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid has a molecular weight of 396.76 g/mol, XLogP of 1.24, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(4-chloro-2-fluorophenyl)methyl]-4-hydroxy-2-oxo-5,7-dihydrofuro[3,4-b]pyridine-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 118981597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).