3-[4-[(2-carbamoyl-4-pyridinyl)oxy]-3-fluoroanilino]-3-oxopropanoic acid

C15H12FN3O5 — CID 141149507

IUPAC3-[4-[(2-carbamoyl-4-pyridinyl)oxy]-3-fluoroanilino]-3-oxopropanoic acid
SMILESNC(=O)c1cc(Oc2ccc(NC(=O)CC(=O)O)cc2F)ccn1
InChIInChI=1S/C15H12FN3O5/c16-10-5-8(19-13(20)7-14(21)22)1-2-12(10)24-9-3-4-18-11(6-9)15(17)23/h1-6H,7H2,(H2,17,23)(H,19,20)(H,21,22)
InChIKeyWERWDRILZWIWGY-UHFFFAOYSA-N
MW333.28 g/mol
LogP1.53
Rot. Bonds6

About 3-[4-[(2-carbamoyl-4-pyridinyl)oxy]-3-fluoroanilino]-3-oxopropanoic acid

3-[4-[(2-carbamoyl-4-pyridinyl)oxy]-3-fluoroanilino]-3-oxopropanoic acid (PubChem CID 141149507) has the molecular formula C15H12FN3O5 and a molecular weight of 333.28 g/mol. Its IUPAC name is 3-[4-[(2-carbamoyl-4-pyridinyl)oxy]-3-fluoroanilino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[4-[(2-carbamoyl-4-pyridinyl)oxy]-3-fluoroanilino]-3-oxopropanoic acid
PubChem CID141149507
Molecular FormulaC15H12FN3O5
Molecular Weight333.28 g/mol
Exact Mass333.08
IUPAC Name3-[4-[(2-carbamoyl-4-pyridinyl)oxy]-3-fluoroanilino]-3-oxopropanoic acid
SMILESNC(=O)c1cc(Oc2ccc(NC(=O)CC(=O)O)cc2F)ccn1
InChIInChI=1S/C15H12FN3O5/c16-10-5-8(19-13(20)7-14(21)22)1-2-12(10)24-9-3-4-18-11(6-9)15(17)23/h1-6H,7H2,(H2,17,23)(H,19,20)(H,21,22)
InChIKeyWERWDRILZWIWGY-UHFFFAOYSA-N
XLogP1.53
TPSA131.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.28
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N'-[(1S)-2-amino-2-oxo-1-phenylethyl]-N-[4-[(2-amino-4-pyridinyl)oxy]-3-fluorophenyl]propanediamide
CID 59853083
4-[2-fluoro-4-[3-(prop-2-enoylamino)propanoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 166405357
4-[4-[[2-(4-fluorophenyl)acetyl]carbamothioylamino]-2-methylphenoxy]pyridine-2-carboxamide
CID 87651103
4-(2,4-difluorophenoxy)pyridine-2-carboxylic acid
CID 43325985
N-[4-[(2-carbamoyl-4-pyridinyl)oxy]-3-fluorophenyl]-1-(cyclopropylmethyl)-3-(4-fluorophenyl)-2,4-dioxopyrimidine-5-carboxamide
CID 155177442
4-(2-amino-4-bromo-5-fluorophenoxy)pyridine-2-carboxamide
CID 103483894
4-[4-[[3-cyclobutyl-1-(3-methylphenyl)pyrazol-5-yl]carbamoylamino]-2-fluorophenoxy]pyridine-2-carboxamide
CID 58385328
N-cycloheptyl-N'-[3-fluoro-4-[[2-(pyrrolidine-1-carbonylamino)-4-pyridinyl]oxy]phenyl]propanediamide
CID 23153391
4-[2-fluoro-4-[[6-(4-fluorophenyl)-2-oxo-1H-pyridin-3-yl]carbamoyl]phenoxy]pyridine-2-carboxamide
CID 69397239
N-[[4-[(2-amino-4-pyridinyl)oxy]-3-fluorophenyl]carbamoyl]-2-(3-hydroxyphenyl)acetamide
CID 11589321
3-(3-fluoro-4-hydroxyanilino)-3-oxopropanoic acid
CID 64782793
4-[2-fluoro-4-[[4-(4-fluorophenyl)-2-oxo-1H-pyridin-3-yl]carbamoyl]phenoxy]pyridine-2-carboxamide
CID 69394932

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-carbamoyl-4-pyridinyl)oxy]-3-fluoroanilino]-3-oxopropanoic acid?
The IUPAC name of 3-[4-[(2-carbamoyl-4-pyridinyl)oxy]-3-fluoroanilino]-3-oxopropanoic acid (CID 141149507) is 3-[4-[(2-carbamoyl-4-pyridinyl)oxy]-3-fluoroanilino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[4-[(2-carbamoyl-4-pyridinyl)oxy]-3-fluoroanilino]-3-oxopropanoic acid?
The canonical SMILES for 3-[4-[(2-carbamoyl-4-pyridinyl)oxy]-3-fluoroanilino]-3-oxopropanoic acid is NC(=O)c1cc(Oc2ccc(NC(=O)CC(=O)O)cc2F)ccn1.
What is the InChIKey of 3-[4-[(2-carbamoyl-4-pyridinyl)oxy]-3-fluoroanilino]-3-oxopropanoic acid?
The InChIKey is WERWDRILZWIWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3O5/c16-10-5-8(19-13(20)7-14(21)22)1-2-12(10)24-9-3-4-18-11(6-9)15(17)23/h1-6H,7H2,(H2,17,23)(H,19,20)(H,21,22).
What are the key properties of 3-[4-[(2-carbamoyl-4-pyridinyl)oxy]-3-fluoroanilino]-3-oxopropanoic acid?
3-[4-[(2-carbamoyl-4-pyridinyl)oxy]-3-fluoroanilino]-3-oxopropanoic acid has a molecular weight of 333.28 g/mol, XLogP of 1.53, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-carbamoyl-4-pyridinyl)oxy]-3-fluoroanilino]-3-oxopropanoic acid is sourced from PubChem (CID 141149507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).