[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate

C17H14Cl2FN3O4 — CID 4852748

IUPAC[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
SMILESCN(CC(=O)Nc1ccc(F)cc1)C(=O)COC(=O)c1nc(Cl)ccc1Cl
InChIInChI=1S/C17H14Cl2FN3O4/c1-23(8-14(24)21-11-4-2-10(20)3-5-11)15(25)9-27-17(26)16-12(18)6-7-13(19)22-16/h2-7H,8-9H2,1H3,(H,21,24)
InChIKeyFGSIYHWVODDPQA-UHFFFAOYSA-N
MW414.22 g/mol
LogP2.78
Rot. Bonds6

About [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate

[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate (PubChem CID 4852748) has the molecular formula C17H14Cl2FN3O4 and a molecular weight of 414.22 g/mol. Its IUPAC name is [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
PubChem CID4852748
Molecular FormulaC17H14Cl2FN3O4
Molecular Weight414.22 g/mol
Exact Mass413.03
IUPAC Name[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
SMILESCN(CC(=O)Nc1ccc(F)cc1)C(=O)COC(=O)c1nc(Cl)ccc1Cl
InChIInChI=1S/C17H14Cl2FN3O4/c1-23(8-14(24)21-11-4-2-10(20)3-5-11)15(25)9-27-17(26)16-12(18)6-7-13(19)22-16/h2-7H,8-9H2,1H3,(H,21,24)
InChIKeyFGSIYHWVODDPQA-UHFFFAOYSA-N
XLogP2.78
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.22
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The IUPAC name of [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate (CID 4852748) is [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate.
What is the SMILES notation for [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The canonical SMILES for [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate is CN(CC(=O)Nc1ccc(F)cc1)C(=O)COC(=O)c1nc(Cl)ccc1Cl.
What is the InChIKey of [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The InChIKey is FGSIYHWVODDPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2FN3O4/c1-23(8-14(24)21-11-4-2-10(20)3-5-11)15(25)9-27-17(26)16-12(18)6-7-13(19)22-16/h2-7H,8-9H2,1H3,(H,21,24).
What are the key properties of [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate has a molecular weight of 414.22 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate is sourced from PubChem (CID 4852748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).