4-amino-3,5,6-trichloropyridine-2-carboxylic acid;methyl 4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)pyridine-2-carboxylate

C20H14Cl5FN4O5 — CID 76853151

IUPAC4-amino-3,5,6-trichloropyridine-2-carboxylic acid;methyl 4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)pyridine-2-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(Cl)c(OC)c2F)cc(N)c1Cl.Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl
InChIInChI=1S/C14H11Cl2FN2O3.C6H3Cl3N2O2/c1-21-13-7(15)4-3-6(11(13)17)9-5-8(18)10(16)12(19-9)14(20)22-2;7-1-3(10)2(8)5(9)11-4(1)6(12)13/h3-5H,1-2H3,(H2,18,19);(H2,10,11)(H,12,13)
InChIKeyVNSJPPQOSOXCQB-UHFFFAOYSA-N
MW586.62 g/mol
LogP5.89
Rot. Bonds4

About 4-amino-3,5,6-trichloropyridine-2-carboxylic acid;methyl 4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)pyridine-2-carboxylate

4-amino-3,5,6-trichloropyridine-2-carboxylic acid;methyl 4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)pyridine-2-carboxylate (PubChem CID 76853151) has the molecular formula C20H14Cl5FN4O5 and a molecular weight of 586.62 g/mol. Its IUPAC name is 4-amino-3,5,6-trichloropyridine-2-carboxylic acid;methyl 4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)pyridine-2-carboxylate.

Molecular Properties

Compound Name4-amino-3,5,6-trichloropyridine-2-carboxylic acid;methyl 4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)pyridine-2-carboxylate
PubChem CID76853151
Molecular FormulaC20H14Cl5FN4O5
Molecular Weight586.62 g/mol
Exact Mass583.94
IUPAC Name4-amino-3,5,6-trichloropyridine-2-carboxylic acid;methyl 4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)pyridine-2-carboxylate
SMILESCOC(=O)c1nc(-c2ccc(Cl)c(OC)c2F)cc(N)c1Cl.Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl
InChIInChI=1S/C14H11Cl2FN2O3.C6H3Cl3N2O2/c1-21-13-7(15)4-3-6(11(13)17)9-5-8(18)10(16)12(19-9)14(20)22-2;7-1-3(10)2(8)5(9)11-4(1)6(12)13/h3-5H,1-2H3,(H2,18,19);(H2,10,11)(H,12,13)
InChIKeyVNSJPPQOSOXCQB-UHFFFAOYSA-N
XLogP5.89
TPSA150.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.62
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)pyridine-2-carboxylic acid;N,N-diethylethanamine
CID 66766863
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CID 138549772
methyl 4-amino-3-chloro-6-[4-chloro-2-fluoro-3-(methylamino)phenyl]pyridine-2-carboxylate
CID 68598377
methyl 4-amino-3-chloro-6-(4-chloro-2-fluoro-3-formylphenyl)pyridine-2-carboxylate
CID 129168945
2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;azane;methyl 4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)pyridine-2-carboxylate
CID 54576070
methyl 4-amino-3-chloro-6-(4-chloro-2-ethenyl-3-fluorophenyl)pyridine-2-carboxylate
CID 90415314
4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methylphenyl)pyridine-2-carboxylic acid
CID 67420246
[4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)-2-pyridinyl] hydrogen carbonate
CID 67419415
4-amino-3-chloro-6-(5-chloro-2-fluoro-3-methoxy-4-methylphenyl)pyridine-2-carboxylic acid
CID 150425792
4-amino-3-chloro-6-(4-chloro-3-methoxy-2-prop-1-en-2-ylphenyl)pyridine-2-carboxylic acid
CID 123983131
methyl 4-amino-3-chloro-6-(4-chloro-2-ethyl-3-fluorophenyl)pyridine-2-carboxylate
CID 90441333
methyl 4-amino-3-chloro-6-(2,4-dichloro-3-methylphenyl)pyridine-2-carboxylate
CID 68596195

Frequently Asked Questions

What is the IUPAC name of 4-amino-3,5,6-trichloropyridine-2-carboxylic acid;methyl 4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)pyridine-2-carboxylate?
The IUPAC name of 4-amino-3,5,6-trichloropyridine-2-carboxylic acid;methyl 4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)pyridine-2-carboxylate (CID 76853151) is 4-amino-3,5,6-trichloropyridine-2-carboxylic acid;methyl 4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)pyridine-2-carboxylate.
What is the SMILES notation for 4-amino-3,5,6-trichloropyridine-2-carboxylic acid;methyl 4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)pyridine-2-carboxylate?
The canonical SMILES for 4-amino-3,5,6-trichloropyridine-2-carboxylic acid;methyl 4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)pyridine-2-carboxylate is COC(=O)c1nc(-c2ccc(Cl)c(OC)c2F)cc(N)c1Cl.Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl.
What is the InChIKey of 4-amino-3,5,6-trichloropyridine-2-carboxylic acid;methyl 4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)pyridine-2-carboxylate?
The InChIKey is VNSJPPQOSOXCQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2FN2O3.C6H3Cl3N2O2/c1-21-13-7(15)4-3-6(11(13)17)9-5-8(18)10(16)12(19-9)14(20)22-2;7-1-3(10)2(8)5(9)11-4(1)6(12)13/h3-5H,1-2H3,(H2,18,19);(H2,10,11)(H,12,13).
What are the key properties of 4-amino-3,5,6-trichloropyridine-2-carboxylic acid;methyl 4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)pyridine-2-carboxylate?
4-amino-3,5,6-trichloropyridine-2-carboxylic acid;methyl 4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)pyridine-2-carboxylate has a molecular weight of 586.62 g/mol, XLogP of 5.89, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3,5,6-trichloropyridine-2-carboxylic acid;methyl 4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)pyridine-2-carboxylate is sourced from PubChem (CID 76853151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).