[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate

C17H16ClFN2O3 — CID 8510927

IUPAC[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
SMILESCc1cc(C)c(C(=O)O[C@@H](C)C(=O)Nc2ccccc2F)c(Cl)n1
InChIInChI=1S/C17H16ClFN2O3/c1-9-8-10(2)20-15(18)14(9)17(23)24-11(3)16(22)21-13-7-5-4-6-12(13)19/h4-8,11H,1-3H3,(H,21,22)/t11-/m0/s1
InChIKeyRLLNTFJTNPUFRP-NSHDSACASA-N
MW350.78 g/mol
LogP3.67
Rot. Bonds4

About [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate

[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate (PubChem CID 8510927) has the molecular formula C17H16ClFN2O3 and a molecular weight of 350.78 g/mol. Its IUPAC name is [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
PubChem CID8510927
Molecular FormulaC17H16ClFN2O3
Molecular Weight350.78 g/mol
Exact Mass350.08
IUPAC Name[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
SMILESCc1cc(C)c(C(=O)O[C@@H](C)C(=O)Nc2ccccc2F)c(Cl)n1
InChIInChI=1S/C17H16ClFN2O3/c1-9-8-10(2)20-15(18)14(9)17(23)24-11(3)16(22)21-13-7-5-4-6-12(13)19/h4-8,11H,1-3H3,(H,21,22)/t11-/m0/s1
InChIKeyRLLNTFJTNPUFRP-NSHDSACASA-N
XLogP3.67
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.78
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8511113
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8510730
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8510728
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] benzoate
CID 2516964
[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8511328
[(2S)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8512295
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate
CID 2572120
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate
CID 2572118
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 7914075
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate
CID 7508960
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate
CID 7762534
[1-(2-fluoroanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 23831746

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate?
The IUPAC name of [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate (CID 8510927) is [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate.
What is the SMILES notation for [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate?
The canonical SMILES for [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate is Cc1cc(C)c(C(=O)O[C@@H](C)C(=O)Nc2ccccc2F)c(Cl)n1.
What is the InChIKey of [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate?
The InChIKey is RLLNTFJTNPUFRP-NSHDSACASA-N. The full InChI is InChI=1S/C17H16ClFN2O3/c1-9-8-10(2)20-15(18)14(9)17(23)24-11(3)16(22)21-13-7-5-4-6-12(13)19/h4-8,11H,1-3H3,(H,21,22)/t11-/m0/s1.
What are the key properties of [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate?
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate has a molecular weight of 350.78 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-chloro-4,6-dimethylpyridine-3-carboxylate is sourced from PubChem (CID 8510927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).