2-[4-[2-amino-3-[1-(2,4-difluorophenyl)ethenyl]-6-oxo-1-pyridinyl]phenyl]acetic acid

C21H16F2N2O3 — CID 89148449

IUPAC2-[4-[2-amino-3-[1-(2,4-difluorophenyl)ethenyl]-6-oxo-1-pyridinyl]phenyl]acetic acid
SMILESC=C(c1ccc(F)cc1F)c1ccc(=O)n(-c2ccc(CC(=O)O)cc2)c1N
InChIInChI=1S/C21H16F2N2O3/c1-12(16-7-4-14(22)11-18(16)23)17-8-9-19(26)25(21(17)24)15-5-2-13(3-6-15)10-20(27)28/h2-9,11H,1,10,24H2,(H,27,28)
InChIKeyAPSHGCVYPZPVNJ-UHFFFAOYSA-N
MW382.37 g/mol
LogP3.39
Rot. Bonds5

About 2-[4-[2-amino-3-[1-(2,4-difluorophenyl)ethenyl]-6-oxo-1-pyridinyl]phenyl]acetic acid

2-[4-[2-amino-3-[1-(2,4-difluorophenyl)ethenyl]-6-oxo-1-pyridinyl]phenyl]acetic acid (PubChem CID 89148449) has the molecular formula C21H16F2N2O3 and a molecular weight of 382.37 g/mol. Its IUPAC name is 2-[4-[2-amino-3-[1-(2,4-difluorophenyl)ethenyl]-6-oxo-1-pyridinyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-amino-3-[1-(2,4-difluorophenyl)ethenyl]-6-oxo-1-pyridinyl]phenyl]acetic acid
PubChem CID89148449
Molecular FormulaC21H16F2N2O3
Molecular Weight382.37 g/mol
Exact Mass382.11
IUPAC Name2-[4-[2-amino-3-[1-(2,4-difluorophenyl)ethenyl]-6-oxo-1-pyridinyl]phenyl]acetic acid
SMILESC=C(c1ccc(F)cc1F)c1ccc(=O)n(-c2ccc(CC(=O)O)cc2)c1N
InChIInChI=1S/C21H16F2N2O3/c1-12(16-7-4-14(22)11-18(16)23)17-8-9-19(26)25(21(17)24)15-5-2-13(3-6-15)10-20(27)28/h2-9,11H,1,10,24H2,(H,27,28)
InChIKeyAPSHGCVYPZPVNJ-UHFFFAOYSA-N
XLogP3.39
TPSA85.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-amino-3-[1-(2,4-difluorophenyl)ethenyl]-6-oxo-1-pyridinyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[2-amino-3-[1-(2,4-difluorophenyl)ethenyl]-6-oxo-1-pyridinyl]phenyl]acetic acid (CID 89148449) is 2-[4-[2-amino-3-[1-(2,4-difluorophenyl)ethenyl]-6-oxo-1-pyridinyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[2-amino-3-[1-(2,4-difluorophenyl)ethenyl]-6-oxo-1-pyridinyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[2-amino-3-[1-(2,4-difluorophenyl)ethenyl]-6-oxo-1-pyridinyl]phenyl]acetic acid is C=C(c1ccc(F)cc1F)c1ccc(=O)n(-c2ccc(CC(=O)O)cc2)c1N.
What is the InChIKey of 2-[4-[2-amino-3-[1-(2,4-difluorophenyl)ethenyl]-6-oxo-1-pyridinyl]phenyl]acetic acid?
The InChIKey is APSHGCVYPZPVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N2O3/c1-12(16-7-4-14(22)11-18(16)23)17-8-9-19(26)25(21(17)24)15-5-2-13(3-6-15)10-20(27)28/h2-9,11H,1,10,24H2,(H,27,28).
What are the key properties of 2-[4-[2-amino-3-[1-(2,4-difluorophenyl)ethenyl]-6-oxo-1-pyridinyl]phenyl]acetic acid?
2-[4-[2-amino-3-[1-(2,4-difluorophenyl)ethenyl]-6-oxo-1-pyridinyl]phenyl]acetic acid has a molecular weight of 382.37 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-amino-3-[1-(2,4-difluorophenyl)ethenyl]-6-oxo-1-pyridinyl]phenyl]acetic acid is sourced from PubChem (CID 89148449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).