4-(2-fluoroanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid

C16H16FN3O3 — CID 16823547

IUPAC4-(2-fluoroanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
SMILESO=C(CC(NCc1cccnc1)C(=O)O)Nc1ccccc1F
InChIInChI=1S/C16H16FN3O3/c17-12-5-1-2-6-13(12)20-15(21)8-14(16(22)23)19-10-11-4-3-7-18-9-11/h1-7,9,14,19H,8,10H2,(H,20,21)(H,22,23)
InChIKeyNFDJQZZWDFGLMH-UHFFFAOYSA-N
MW317.32 g/mol
LogP1.79
Rot. Bonds7

About 4-(2-fluoroanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid

4-(2-fluoroanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid (PubChem CID 16823547) has the molecular formula C16H16FN3O3 and a molecular weight of 317.32 g/mol. Its IUPAC name is 4-(2-fluoroanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid.

Molecular Properties

Compound Name4-(2-fluoroanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
PubChem CID16823547
Molecular FormulaC16H16FN3O3
Molecular Weight317.32 g/mol
Exact Mass317.12
IUPAC Name4-(2-fluoroanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
SMILESO=C(CC(NCc1cccnc1)C(=O)O)Nc1ccccc1F
InChIInChI=1S/C16H16FN3O3/c17-12-5-1-2-6-13(12)20-15(21)8-14(16(22)23)19-10-11-4-3-7-18-9-11/h1-7,9,14,19H,8,10H2,(H,20,21)(H,22,23)
InChIKeyNFDJQZZWDFGLMH-UHFFFAOYSA-N
XLogP1.79
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3-Fluorophenyl)methyl-(3-pyridinylmethyl)amino]-4-oxobutanoic acid
CID 651073
4-(4-Hydroxyanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
CID 15991252
3-[N-(2-chlorophenyl)carbamoyl]-2-[(2-pyridylmethyl)amino]propanoic acid
CID 16195465
4-(4-Fluoroanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid
CID 4749341
(2S)-2-[[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]amino]-4-methylpentanoic acid
CID 137649474
(E)-2-amino-5-(2,4-difluorophenyl)-5-pyridin-3-ylpent-4-enoic acid
CID 9948397
(2S)-2-amino-5-oxo-5-[2-(2-pyridin-4-ylethyl)anilino]pentanoic acid
CID 122177342
4-[4-(Dimethylamino)anilino]-4-oxo-2-(pyridin-2-ylmethylamino)butanoic acid
CID 4744359
3-[(Pyridin-3-ylmethyl)carbamoyl]propanoic acid
CID 777389
4-Oxo-4-[4-(pyridin-4-ylmethyl)anilino]butanoic acid
CID 804603
N'-(2-fluorophenyl)-N-(pyridin-3-ylmethyl)oxamide
CID 2111437
N'-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)oxamide
CID 2251081

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoroanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid?
The IUPAC name of 4-(2-fluoroanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid (CID 16823547) is 4-(2-fluoroanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid.
What is the SMILES notation for 4-(2-fluoroanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid?
The canonical SMILES for 4-(2-fluoroanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid is O=C(CC(NCc1cccnc1)C(=O)O)Nc1ccccc1F.
What is the InChIKey of 4-(2-fluoroanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid?
The InChIKey is NFDJQZZWDFGLMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O3/c17-12-5-1-2-6-13(12)20-15(21)8-14(16(22)23)19-10-11-4-3-7-18-9-11/h1-7,9,14,19H,8,10H2,(H,20,21)(H,22,23).
What are the key properties of 4-(2-fluoroanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid?
4-(2-fluoroanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid has a molecular weight of 317.32 g/mol, XLogP of 1.79, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoroanilino)-4-oxo-2-(pyridin-3-ylmethylamino)butanoic acid is sourced from PubChem (CID 16823547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).