[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-chloropyridine-2-carboxylate

C15H11ClF2N2O3 — CID 8570885

IUPAC[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-chloropyridine-2-carboxylate
SMILESC[C@H](OC(=O)c1cc(Cl)ccn1)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C15H11ClF2N2O3/c1-8(23-15(22)13-6-9(16)4-5-19-13)14(21)20-12-3-2-10(17)7-11(12)18/h2-8H,1H3,(H,20,21)/t8-/m0/s1
InChIKeySRXQOLBTGYGCLG-QMMMGPOBSA-N
MW340.71 g/mol
LogP3.20
Rot. Bonds4

About [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-chloropyridine-2-carboxylate

[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-chloropyridine-2-carboxylate (PubChem CID 8570885) has the molecular formula C15H11ClF2N2O3 and a molecular weight of 340.71 g/mol. Its IUPAC name is [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-chloropyridine-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-chloropyridine-2-carboxylate
PubChem CID8570885
Molecular FormulaC15H11ClF2N2O3
Molecular Weight340.71 g/mol
Exact Mass340.04
IUPAC Name[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-chloropyridine-2-carboxylate
SMILESC[C@H](OC(=O)c1cc(Cl)ccn1)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C15H11ClF2N2O3/c1-8(23-15(22)13-6-9(16)4-5-19-13)14(21)20-12-3-2-10(17)7-11(12)18/h2-8H,1H3,(H,20,21)/t8-/m0/s1
InChIKeySRXQOLBTGYGCLG-QMMMGPOBSA-N
XLogP3.20
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.71
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-Acetamidoanilino)-2-oxoethyl] pyridine-2-carboxylate
CID 2357468
[2-[(2-Chloropyridin-3-yl)amino]-2-oxoethyl] 3,5-difluorobenzoate
CID 2571647
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3,6-dichloropyridine-2-carboxylate
CID 8853119
2-Chloro-4-fluorobenzyl picolinate
CID 2214206
2-Pyridinecarboxylic acid [2-(2,3-dichloroanilino)-2-oxoethyl] ester
CID 644682
Pyridine-2-carboxylic acid cyclohexylcarbamoylmethyl ester
CID 1088735
Pyridine-2-carboxylic acid benzylcarbamoyl-methyl ester
CID 2351947
[2-[(2-Chlorophenyl)methylamino]-2-oxoethyl] pyridine-2-carboxylate
CID 2429771
[2-(3-Chloroanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 2574917
[1-(3-Chloroanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 2998662
({[(4-Fluorophenyl)carbamoyl]methyl}(methyl)carbamoyl)methyl 3,6-dichloropyridine-2-carboxylate
CID 4852748
Pyridine-2-carboxylic acid m-tolylcarbamoyl-methyl ester
CID 1088745

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-chloropyridine-2-carboxylate?
The IUPAC name of [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-chloropyridine-2-carboxylate (CID 8570885) is [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-chloropyridine-2-carboxylate.
What is the SMILES notation for [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-chloropyridine-2-carboxylate?
The canonical SMILES for [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-chloropyridine-2-carboxylate is C[C@H](OC(=O)c1cc(Cl)ccn1)C(=O)Nc1ccc(F)cc1F.
What is the InChIKey of [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-chloropyridine-2-carboxylate?
The InChIKey is SRXQOLBTGYGCLG-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H11ClF2N2O3/c1-8(23-15(22)13-6-9(16)4-5-19-13)14(21)20-12-3-2-10(17)7-11(12)18/h2-8H,1H3,(H,20,21)/t8-/m0/s1.
What are the key properties of [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-chloropyridine-2-carboxylate?
[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-chloropyridine-2-carboxylate has a molecular weight of 340.71 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-chloropyridine-2-carboxylate is sourced from PubChem (CID 8570885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).