6-[N-(2-cyanoethyl)anilino]-4-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxylic acid

C27H20FN3O3 — CID 56943172

IUPAC6-[N-(2-cyanoethyl)anilino]-4-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxylic acid
SMILESN#CCCN(c1ccccc1)c1cc(-c2ccc(Oc3ccc(F)cc3)cc2)cc(C(=O)O)n1
InChIInChI=1S/C27H20FN3O3/c28-21-9-13-24(14-10-21)34-23-11-7-19(8-12-23)20-17-25(27(32)33)30-26(18-20)31(16-4-15-29)22-5-2-1-3-6-22/h1-3,5-14,17-18H,4,16H2,(H,32,33)
InChIKeyQVIOZNFQGVOGCT-UHFFFAOYSA-N
MW453.47 g/mol
LogP6.43
Rot. Bonds8

About 6-[N-(2-cyanoethyl)anilino]-4-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxylic acid

6-[N-(2-cyanoethyl)anilino]-4-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxylic acid (PubChem CID 56943172) has the molecular formula C27H20FN3O3 and a molecular weight of 453.47 g/mol. Its IUPAC name is 6-[N-(2-cyanoethyl)anilino]-4-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[N-(2-cyanoethyl)anilino]-4-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxylic acid
PubChem CID56943172
Molecular FormulaC27H20FN3O3
Molecular Weight453.47 g/mol
Exact Mass453.15
IUPAC Name6-[N-(2-cyanoethyl)anilino]-4-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxylic acid
SMILESN#CCCN(c1ccccc1)c1cc(-c2ccc(Oc3ccc(F)cc3)cc2)cc(C(=O)O)n1
InChIInChI=1S/C27H20FN3O3/c28-21-9-13-24(14-10-21)34-23-11-7-19(8-12-23)20-17-25(27(32)33)30-26(18-20)31(16-4-15-29)22-5-2-1-3-6-22/h1-3,5-14,17-18H,4,16H2,(H,32,33)
InChIKeyQVIOZNFQGVOGCT-UHFFFAOYSA-N
XLogP6.43
TPSA86.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.47
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[N-(2-cyanoethyl)anilino]-4-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[N-(2-cyanoethyl)anilino]-4-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxylic acid (CID 56943172) is 6-[N-(2-cyanoethyl)anilino]-4-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[N-(2-cyanoethyl)anilino]-4-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[N-(2-cyanoethyl)anilino]-4-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxylic acid is N#CCCN(c1ccccc1)c1cc(-c2ccc(Oc3ccc(F)cc3)cc2)cc(C(=O)O)n1.
What is the InChIKey of 6-[N-(2-cyanoethyl)anilino]-4-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxylic acid?
The InChIKey is QVIOZNFQGVOGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20FN3O3/c28-21-9-13-24(14-10-21)34-23-11-7-19(8-12-23)20-17-25(27(32)33)30-26(18-20)31(16-4-15-29)22-5-2-1-3-6-22/h1-3,5-14,17-18H,4,16H2,(H,32,33).
What are the key properties of 6-[N-(2-cyanoethyl)anilino]-4-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxylic acid?
6-[N-(2-cyanoethyl)anilino]-4-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxylic acid has a molecular weight of 453.47 g/mol, XLogP of 6.43, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[N-(2-cyanoethyl)anilino]-4-[4-(4-fluorophenoxy)phenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 56943172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).