methyl 4-amino-6-chloro-3-(4-cyano-2-fluorophenyl)-5-fluoropyridine-2-carboxylate

C14H8ClF2N3O2 — CID 172844896

IUPACmethyl 4-amino-6-chloro-3-(4-cyano-2-fluorophenyl)-5-fluoropyridine-2-carboxylate
SMILESCOC(=O)c1nc(Cl)c(F)c(N)c1-c1ccc(C#N)cc1F
InChIInChI=1S/C14H8ClF2N3O2/c1-22-14(21)12-9(11(19)10(17)13(15)20-12)7-3-2-6(5-18)4-8(7)16/h2-4H,1H3,(H2,19,20)
InChIKeyXHBGWJIQMUREPN-UHFFFAOYSA-N
MW323.69 g/mol
LogP2.92
Rot. Bonds2

About methyl 4-amino-6-chloro-3-(4-cyano-2-fluorophenyl)-5-fluoropyridine-2-carboxylate

methyl 4-amino-6-chloro-3-(4-cyano-2-fluorophenyl)-5-fluoropyridine-2-carboxylate (PubChem CID 172844896) has the molecular formula C14H8ClF2N3O2 and a molecular weight of 323.69 g/mol. Its IUPAC name is methyl 4-amino-6-chloro-3-(4-cyano-2-fluorophenyl)-5-fluoropyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-6-chloro-3-(4-cyano-2-fluorophenyl)-5-fluoropyridine-2-carboxylate
PubChem CID172844896
Molecular FormulaC14H8ClF2N3O2
Molecular Weight323.69 g/mol
Exact Mass323.03
IUPAC Namemethyl 4-amino-6-chloro-3-(4-cyano-2-fluorophenyl)-5-fluoropyridine-2-carboxylate
SMILESCOC(=O)c1nc(Cl)c(F)c(N)c1-c1ccc(C#N)cc1F
InChIInChI=1S/C14H8ClF2N3O2/c1-22-14(21)12-9(11(19)10(17)13(15)20-12)7-3-2-6(5-18)4-8(7)16/h2-4H,1H3,(H2,19,20)
InChIKeyXHBGWJIQMUREPN-UHFFFAOYSA-N
XLogP2.92
TPSA89.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.69
LogP ≤ 52.92
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

4-amino-3-chloro-6-(4-cyano-2-fluorophenyl)-5-fluoropyridine-2-carboxylic acid
CID 90409966
methyl 4-amino-6-chloro-5-fluoro-3-(4-trimethylsilylphenyl)pyridine-2-carboxylate
CID 172742481
methyl 4-amino-3-chloro-5-fluoro-6-(2-fluoro-4-methylphenyl)pyridine-2-carboxylate
CID 90440258
methyl 4-amino-6-(2-amino-5-chloro-3-fluorophenyl)-3,5-dichloropyridine-2-carboxylate
CID 67974861
methyl 4-amino-3-chloro-6-(2-fluoro-4-iodophenyl)pyridine-2-carboxylate
CID 90440355
methyl 4-amino-6-(2-chloro-4-methylphenyl)-3,5-difluoropyridine-2-carboxylate
CID 22677382
methyl 4-amino-3-chloro-6-(4-chloro-2-ethyl-3-fluorophenyl)pyridine-2-carboxylate
CID 90441333
methyl 2-chloro-5-cyanobenzoate
CID 16659388
methyl 3-amino-4,5,6-trichloropyridine-2-carboxylate
CID 86668297
methyl 4-amino-3-chloro-6-(2,3-difluoro-4-formylphenyl)-5-fluoropyridine-2-carboxylate
CID 90408725
methyl 3-amino-4-cyano-1-(4-cyano-2-fluorophenyl)pyrrole-2-carboxylate
CID 168550111
methyl 4-amino-6-(4-chloro-2-fluorophenyl)-3-methoxypyridine-2-carboxylate
CID 71150711

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-6-chloro-3-(4-cyano-2-fluorophenyl)-5-fluoropyridine-2-carboxylate?
The IUPAC name of methyl 4-amino-6-chloro-3-(4-cyano-2-fluorophenyl)-5-fluoropyridine-2-carboxylate (CID 172844896) is methyl 4-amino-6-chloro-3-(4-cyano-2-fluorophenyl)-5-fluoropyridine-2-carboxylate.
What is the SMILES notation for methyl 4-amino-6-chloro-3-(4-cyano-2-fluorophenyl)-5-fluoropyridine-2-carboxylate?
The canonical SMILES for methyl 4-amino-6-chloro-3-(4-cyano-2-fluorophenyl)-5-fluoropyridine-2-carboxylate is COC(=O)c1nc(Cl)c(F)c(N)c1-c1ccc(C#N)cc1F.
What is the InChIKey of methyl 4-amino-6-chloro-3-(4-cyano-2-fluorophenyl)-5-fluoropyridine-2-carboxylate?
The InChIKey is XHBGWJIQMUREPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClF2N3O2/c1-22-14(21)12-9(11(19)10(17)13(15)20-12)7-3-2-6(5-18)4-8(7)16/h2-4H,1H3,(H2,19,20).
What are the key properties of methyl 4-amino-6-chloro-3-(4-cyano-2-fluorophenyl)-5-fluoropyridine-2-carboxylate?
methyl 4-amino-6-chloro-3-(4-cyano-2-fluorophenyl)-5-fluoropyridine-2-carboxylate has a molecular weight of 323.69 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-6-chloro-3-(4-cyano-2-fluorophenyl)-5-fluoropyridine-2-carboxylate is sourced from PubChem (CID 172844896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).