ethyl 6-chloro-4-(2,2,2-trifluoroethylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate

C18H17Cl3F3N3O4 — CID 160522938

IUPACethyl 6-chloro-4-(2,2,2-trifluoroethylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(Cl)cc1Cl.CCOC(=O)c1cnc(Cl)cc1NCC(F)(F)F
InChIInChI=1S/C10H10ClF3N2O2.C8H7Cl2NO2/c1-2-18-9(17)6-4-15-8(11)3-7(6)16-5-10(12,13)14;1-2-13-8(12)5-4-11-7(10)3-6(5)9/h3-4H,2,5H2,1H3,(H,15,16);3-4H,2H2,1H3
InChIKeyQUNCGZNJYPJWHL-UHFFFAOYSA-N
MW502.70 g/mol
LogP5.45
Rot. Bonds6

About ethyl 6-chloro-4-(2,2,2-trifluoroethylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate

ethyl 6-chloro-4-(2,2,2-trifluoroethylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate (PubChem CID 160522938) has the molecular formula C18H17Cl3F3N3O4 and a molecular weight of 502.70 g/mol. Its IUPAC name is ethyl 6-chloro-4-(2,2,2-trifluoroethylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-4-(2,2,2-trifluoroethylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate
PubChem CID160522938
Molecular FormulaC18H17Cl3F3N3O4
Molecular Weight502.70 g/mol
Exact Mass501.02
IUPAC Nameethyl 6-chloro-4-(2,2,2-trifluoroethylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(Cl)cc1Cl.CCOC(=O)c1cnc(Cl)cc1NCC(F)(F)F
InChIInChI=1S/C10H10ClF3N2O2.C8H7Cl2NO2/c1-2-18-9(17)6-4-15-8(11)3-7(6)16-5-10(12,13)14;1-2-13-8(12)5-4-11-7(10)3-6(5)9/h3-4H,2,5H2,1H3,(H,15,16);3-4H,2H2,1H3
InChIKeyQUNCGZNJYPJWHL-UHFFFAOYSA-N
XLogP5.45
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.70
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 4-aminopyridine-3-carboxylate
CID 15656133
Ethyl 4,6-dichloropyridine-3-carboxylate
CID 600045
Ethyl 4-amino-6-chloro-5-fluoronicotinate
CID 154644444
({2-[2-(2-Chloropyridine-3-carbonyloxy)acetamido]ethyl}carbamoyl)methyl 2-chloropyridine-3-carboxylate
CID 24818237
Methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-propan-2-yl-4-pyridinyl]amino]pyridine-3-carboxylate
CID 118211355
3-Pyridinecarboxylic acid, (5-chloro-3-pyridinyl)methyl ester
CID 211895
3-Pyridinecarboxylic acid, 5-chloro-, 3-pyridinylmethyl ester
CID 211897
Ethyl 6-chloro-4-hydrazinylpyridine-3-carboxylate
CID 56773840
Methyl 4-amino-6-chloropyridine-3-carboxylate
CID 70700550
({2-[2-(6-Chloropyridine-3-carbonyloxy)acetamido]ethyl}carbamoyl)methyl 6-chloropyridine-3-carboxylate
CID 24981962
Methyl 6-fluoro-4-(methylamino)pyridine-3-carboxylate
CID 134817351
Ethyl 6-chloro-4-(ethylamino)nicotinate
CID 58009151

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-4-(2,2,2-trifluoroethylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate?
The IUPAC name of ethyl 6-chloro-4-(2,2,2-trifluoroethylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate (CID 160522938) is ethyl 6-chloro-4-(2,2,2-trifluoroethylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-chloro-4-(2,2,2-trifluoroethylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate?
The canonical SMILES for ethyl 6-chloro-4-(2,2,2-trifluoroethylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate is CCOC(=O)c1cnc(Cl)cc1Cl.CCOC(=O)c1cnc(Cl)cc1NCC(F)(F)F.
What is the InChIKey of ethyl 6-chloro-4-(2,2,2-trifluoroethylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate?
The InChIKey is QUNCGZNJYPJWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClF3N2O2.C8H7Cl2NO2/c1-2-18-9(17)6-4-15-8(11)3-7(6)16-5-10(12,13)14;1-2-13-8(12)5-4-11-7(10)3-6(5)9/h3-4H,2,5H2,1H3,(H,15,16);3-4H,2H2,1H3.
What are the key properties of ethyl 6-chloro-4-(2,2,2-trifluoroethylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate?
ethyl 6-chloro-4-(2,2,2-trifluoroethylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate has a molecular weight of 502.70 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-4-(2,2,2-trifluoroethylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate is sourced from PubChem (CID 160522938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).