[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate

C17H14Cl2FN3O4 — CID 27592179

IUPAC[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
SMILESNC(=O)CCN(C(=O)COC(=O)c1nc(Cl)ccc1Cl)c1ccc(F)cc1
InChIInChI=1S/C17H14Cl2FN3O4/c18-12-5-6-13(19)22-16(12)17(26)27-9-15(25)23(8-7-14(21)24)11-3-1-10(20)2-4-11/h1-6H,7-9H2,(H2,21,24)
InChIKeySXNHCLLNZALJON-UHFFFAOYSA-N
MW414.22 g/mol
LogP2.59
Rot. Bonds7

About [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate

[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate (PubChem CID 27592179) has the molecular formula C17H14Cl2FN3O4 and a molecular weight of 414.22 g/mol. Its IUPAC name is [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
PubChem CID27592179
Molecular FormulaC17H14Cl2FN3O4
Molecular Weight414.22 g/mol
Exact Mass413.03
IUPAC Name[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
SMILESNC(=O)CCN(C(=O)COC(=O)c1nc(Cl)ccc1Cl)c1ccc(F)cc1
InChIInChI=1S/C17H14Cl2FN3O4/c18-12-5-6-13(19)22-16(12)17(26)27-9-15(25)23(8-7-14(21)24)11-3-1-10(20)2-4-11/h1-6H,7-9H2,(H2,21,24)
InChIKeySXNHCLLNZALJON-UHFFFAOYSA-N
XLogP2.59
TPSA102.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.22
LogP ≤ 52.59
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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Related Compounds

2-Pyridinecarboxylic acid [2-(2,3-dichloroanilino)-2-oxoethyl] ester
CID 644682
{[(4-Chlorophenyl)methyl]carbamoyl}methyl 3,6-dichloropyridine-2-carboxylate
CID 2485125
({[(4-Fluorophenyl)carbamoyl]methyl}(methyl)carbamoyl)methyl 3,6-dichloropyridine-2-carboxylate
CID 4852748
[2-Oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3,6-dichloropyridine-2-carboxylate
CID 9120355
({[(2-Chlorophenyl)carbamoyl]methyl}(methyl)carbamoyl)methyl 3,4,5,6-tetrachloropyridine-2-carboxylate
CID 24856171
[(6-Amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)(2-methoxyethyl)carbamoyl]methyl 3,6-dichloropyridine-2-carboxylate
CID 24979767
[2-(Benzylamino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate
CID 4855153
2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl 3,6-dichloropyridine-2-carboxylate
CID 2161874
[(1-Phenylethyl)carbamoyl]methyl 3,6-dichloropyridine-2-carboxylate
CID 4658528
2-(2,5-Dichlorophenylamino)-2-oxoethyl picolinate
CID 1088642
[(4-Acetylphenyl)carbamoyl]methyl 3,6-dichloropyridine-2-carboxylate
CID 2339415
[2-(N-methylanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 2705773

Frequently Asked Questions

What is the IUPAC name of [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The IUPAC name of [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate (CID 27592179) is [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate.
What is the SMILES notation for [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The canonical SMILES for [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate is NC(=O)CCN(C(=O)COC(=O)c1nc(Cl)ccc1Cl)c1ccc(F)cc1.
What is the InChIKey of [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The InChIKey is SXNHCLLNZALJON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2FN3O4/c18-12-5-6-13(19)22-16(12)17(26)27-9-15(25)23(8-7-14(21)24)11-3-1-10(20)2-4-11/h1-6H,7-9H2,(H2,21,24).
What are the key properties of [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
[2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate has a molecular weight of 414.22 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-(3-amino-3-oxopropyl)-4-fluoroanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate is sourced from PubChem (CID 27592179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).