2-[[1-[(4-chloro-2-fluorophenyl)methyl]-4-hydroxy-2-oxo-6,8-dihydro-5H-pyrano[3,4-b]pyridine-3-carbonyl]amino]acetic acid

C18H16ClFN2O6 — CID 118978344

IUPAC2-[[1-[(4-chloro-2-fluorophenyl)methyl]-4-hydroxy-2-oxo-6,8-dihydro-5H-pyrano[3,4-b]pyridine-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)c2c(n(Cc3ccc(Cl)cc3F)c1=O)COCC2
InChIInChI=1S/C18H16ClFN2O6/c19-10-2-1-9(12(20)5-10)7-22-13-8-28-4-3-11(13)16(25)15(18(22)27)17(26)21-6-14(23)24/h1-2,5,25H,3-4,6-8H2,(H,21,26)(H,23,24)
InChIKeyCITSGFAIEKJTCY-UHFFFAOYSA-N
MW410.79 g/mol
LogP1.28
Rot. Bonds5

About 2-[[1-[(4-chloro-2-fluorophenyl)methyl]-4-hydroxy-2-oxo-6,8-dihydro-5H-pyrano[3,4-b]pyridine-3-carbonyl]amino]acetic acid

2-[[1-[(4-chloro-2-fluorophenyl)methyl]-4-hydroxy-2-oxo-6,8-dihydro-5H-pyrano[3,4-b]pyridine-3-carbonyl]amino]acetic acid (PubChem CID 118978344) has the molecular formula C18H16ClFN2O6 and a molecular weight of 410.79 g/mol. Its IUPAC name is 2-[[1-[(4-chloro-2-fluorophenyl)methyl]-4-hydroxy-2-oxo-6,8-dihydro-5H-pyrano[3,4-b]pyridine-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-[(4-chloro-2-fluorophenyl)methyl]-4-hydroxy-2-oxo-6,8-dihydro-5H-pyrano[3,4-b]pyridine-3-carbonyl]amino]acetic acid
PubChem CID118978344
Molecular FormulaC18H16ClFN2O6
Molecular Weight410.79 g/mol
Exact Mass410.07
IUPAC Name2-[[1-[(4-chloro-2-fluorophenyl)methyl]-4-hydroxy-2-oxo-6,8-dihydro-5H-pyrano[3,4-b]pyridine-3-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1c(O)c2c(n(Cc3ccc(Cl)cc3F)c1=O)COCC2
InChIInChI=1S/C18H16ClFN2O6/c19-10-2-1-9(12(20)5-10)7-22-13-8-28-4-3-11(13)16(25)15(18(22)27)17(26)21-6-14(23)24/h1-2,5,25H,3-4,6-8H2,(H,21,26)(H,23,24)
InChIKeyCITSGFAIEKJTCY-UHFFFAOYSA-N
XLogP1.28
TPSA117.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.79
LogP ≤ 51.28
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-6,8-dihydro-5H-pyrano[3,4-b]pyridine-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[1-[(4-chloro-2-fluorophenyl)methyl]-4-hydroxy-2-oxo-6,8-dihydro-5H-pyrano[3,4-b]pyridine-3-carbonyl]amino]acetic acid (CID 118978344) is 2-[[1-[(4-chloro-2-fluorophenyl)methyl]-4-hydroxy-2-oxo-6,8-dihydro-5H-pyrano[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-6,8-dihydro-5H-pyrano[3,4-b]pyridine-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[1-[(4-chloro-2-fluorophenyl)methyl]-4-hydroxy-2-oxo-6,8-dihydro-5H-pyrano[3,4-b]pyridine-3-carbonyl]amino]acetic acid is O=C(O)CNC(=O)c1c(O)c2c(n(Cc3ccc(Cl)cc3F)c1=O)COCC2.
What is the InChIKey of 2-[[1-[(4-chloro-2-fluorophenyl)methyl]-4-hydroxy-2-oxo-6,8-dihydro-5H-pyrano[3,4-b]pyridine-3-carbonyl]amino]acetic acid?
The InChIKey is CITSGFAIEKJTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN2O6/c19-10-2-1-9(12(20)5-10)7-22-13-8-28-4-3-11(13)16(25)15(18(22)27)17(26)21-6-14(23)24/h1-2,5,25H,3-4,6-8H2,(H,21,26)(H,23,24).
What are the key properties of 2-[[1-[(4-chloro-2-fluorophenyl)methyl]-4-hydroxy-2-oxo-6,8-dihydro-5H-pyrano[3,4-b]pyridine-3-carbonyl]amino]acetic acid?
2-[[1-[(4-chloro-2-fluorophenyl)methyl]-4-hydroxy-2-oxo-6,8-dihydro-5H-pyrano[3,4-b]pyridine-3-carbonyl]amino]acetic acid has a molecular weight of 410.79 g/mol, XLogP of 1.28, 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-6,8-dihydro-5H-pyrano[3,4-b]pyridine-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 118978344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).