2-(4-cyanophenyl)-5-fluoropyridine-4-carboxylic acid;methyl 2-(4-cyanophenyl)-5-fluoropyridine-4-carboxylate

C27H16F2N4O4 — CID 158570371

IUPAC2-(4-cyanophenyl)-5-fluoropyridine-4-carboxylic acid;methyl 2-(4-cyanophenyl)-5-fluoropyridine-4-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(C#N)cc2)ncc1F.N#Cc1ccc(-c2cc(C(=O)O)c(F)cn2)cc1
InChIInChI=1S/C14H9FN2O2.C13H7FN2O2/c1-19-14(18)11-6-13(17-8-12(11)15)10-4-2-9(7-16)3-5-10;14-11-7-16-12(5-10(11)13(17)18)9-3-1-8(6-15)2-4-9/h2-6,8H,1H3;1-5,7H,(H,17,18)
InChIKeyHRZRVEILWXLLIR-UHFFFAOYSA-N
MW498.45 g/mol
LogP5.00
Rot. Bonds4

About 2-(4-cyanophenyl)-5-fluoropyridine-4-carboxylic acid;methyl 2-(4-cyanophenyl)-5-fluoropyridine-4-carboxylate

2-(4-cyanophenyl)-5-fluoropyridine-4-carboxylic acid;methyl 2-(4-cyanophenyl)-5-fluoropyridine-4-carboxylate (PubChem CID 158570371) has the molecular formula C27H16F2N4O4 and a molecular weight of 498.45 g/mol. Its IUPAC name is 2-(4-cyanophenyl)-5-fluoropyridine-4-carboxylic acid;methyl 2-(4-cyanophenyl)-5-fluoropyridine-4-carboxylate.

Molecular Properties

Compound Name2-(4-cyanophenyl)-5-fluoropyridine-4-carboxylic acid;methyl 2-(4-cyanophenyl)-5-fluoropyridine-4-carboxylate
PubChem CID158570371
Molecular FormulaC27H16F2N4O4
Molecular Weight498.45 g/mol
Exact Mass498.11
IUPAC Name2-(4-cyanophenyl)-5-fluoropyridine-4-carboxylic acid;methyl 2-(4-cyanophenyl)-5-fluoropyridine-4-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(C#N)cc2)ncc1F.N#Cc1ccc(-c2cc(C(=O)O)c(F)cn2)cc1
InChIInChI=1S/C14H9FN2O2.C13H7FN2O2/c1-19-14(18)11-6-13(17-8-12(11)15)10-4-2-9(7-16)3-5-10;14-11-7-16-12(5-10(11)13(17)18)9-3-1-8(6-15)2-4-9/h2-6,8H,1H3;1-5,7H,(H,17,18)
InChIKeyHRZRVEILWXLLIR-UHFFFAOYSA-N
XLogP5.00
TPSA136.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.45
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanophenyl)-5-fluoropyridine-4-carboxylic acid;methyl 2-(4-cyanophenyl)-5-fluoropyridine-4-carboxylate?
The IUPAC name of 2-(4-cyanophenyl)-5-fluoropyridine-4-carboxylic acid;methyl 2-(4-cyanophenyl)-5-fluoropyridine-4-carboxylate (CID 158570371) is 2-(4-cyanophenyl)-5-fluoropyridine-4-carboxylic acid;methyl 2-(4-cyanophenyl)-5-fluoropyridine-4-carboxylate.
What is the SMILES notation for 2-(4-cyanophenyl)-5-fluoropyridine-4-carboxylic acid;methyl 2-(4-cyanophenyl)-5-fluoropyridine-4-carboxylate?
The canonical SMILES for 2-(4-cyanophenyl)-5-fluoropyridine-4-carboxylic acid;methyl 2-(4-cyanophenyl)-5-fluoropyridine-4-carboxylate is COC(=O)c1cc(-c2ccc(C#N)cc2)ncc1F.N#Cc1ccc(-c2cc(C(=O)O)c(F)cn2)cc1.
What is the InChIKey of 2-(4-cyanophenyl)-5-fluoropyridine-4-carboxylic acid;methyl 2-(4-cyanophenyl)-5-fluoropyridine-4-carboxylate?
The InChIKey is HRZRVEILWXLLIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9FN2O2.C13H7FN2O2/c1-19-14(18)11-6-13(17-8-12(11)15)10-4-2-9(7-16)3-5-10;14-11-7-16-12(5-10(11)13(17)18)9-3-1-8(6-15)2-4-9/h2-6,8H,1H3;1-5,7H,(H,17,18).
What are the key properties of 2-(4-cyanophenyl)-5-fluoropyridine-4-carboxylic acid;methyl 2-(4-cyanophenyl)-5-fluoropyridine-4-carboxylate?
2-(4-cyanophenyl)-5-fluoropyridine-4-carboxylic acid;methyl 2-(4-cyanophenyl)-5-fluoropyridine-4-carboxylate has a molecular weight of 498.45 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanophenyl)-5-fluoropyridine-4-carboxylic acid;methyl 2-(4-cyanophenyl)-5-fluoropyridine-4-carboxylate is sourced from PubChem (CID 158570371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).