[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3,5-difluorobenzoate

C14H9ClF2N2O3 — CID 2571647

IUPAC[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3,5-difluorobenzoate
SMILESO=C(COC(=O)c1cc(F)cc(F)c1)Nc1cccnc1Cl
InChIInChI=1S/C14H9ClF2N2O3/c15-13-11(2-1-3-18-13)19-12(20)7-22-14(21)8-4-9(16)6-10(17)5-8/h1-6H,7H2,(H,19,20)
InChIKeyZJRSHFLZOSPBID-UHFFFAOYSA-N
MW326.69 g/mol
LogP2.81
Rot. Bonds4

About [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3,5-difluorobenzoate

[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3,5-difluorobenzoate (PubChem CID 2571647) has the molecular formula C14H9ClF2N2O3 and a molecular weight of 326.69 g/mol. Its IUPAC name is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3,5-difluorobenzoate.

Molecular Properties

Compound Name[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3,5-difluorobenzoate
PubChem CID2571647
Molecular FormulaC14H9ClF2N2O3
Molecular Weight326.69 g/mol
Exact Mass326.03
IUPAC Name[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3,5-difluorobenzoate
SMILESO=C(COC(=O)c1cc(F)cc(F)c1)Nc1cccnc1Cl
InChIInChI=1S/C14H9ClF2N2O3/c15-13-11(2-1-3-18-13)19-12(20)7-22-14(21)8-4-9(16)6-10(17)5-8/h1-6H,7H2,(H,19,20)
InChIKeyZJRSHFLZOSPBID-UHFFFAOYSA-N
XLogP2.81
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.69
LogP ≤ 52.81
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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Frequently Asked Questions

What is the IUPAC name of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3,5-difluorobenzoate?
The IUPAC name of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3,5-difluorobenzoate (CID 2571647) is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3,5-difluorobenzoate.
What is the SMILES notation for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3,5-difluorobenzoate?
The canonical SMILES for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3,5-difluorobenzoate is O=C(COC(=O)c1cc(F)cc(F)c1)Nc1cccnc1Cl.
What is the InChIKey of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3,5-difluorobenzoate?
The InChIKey is ZJRSHFLZOSPBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF2N2O3/c15-13-11(2-1-3-18-13)19-12(20)7-22-14(21)8-4-9(16)6-10(17)5-8/h1-6H,7H2,(H,19,20).
What are the key properties of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3,5-difluorobenzoate?
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3,5-difluorobenzoate has a molecular weight of 326.69 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3,5-difluorobenzoate is sourced from PubChem (CID 2571647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).