5-[2-fluoro-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]pyridine-3-carboxylic acid

C25H21FN2O3 — CID 68760008

IUPAC5-[2-fluoro-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(-c2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2F)c1
InChIInChI=1S/C25H21FN2O3/c26-24-13-19(7-8-23(24)21-14-22(25(29)30)16-27-15-21)4-1-18-2-5-20(6-3-18)17-28-9-11-31-12-10-28/h2-3,5-8,13-16H,9-12,17H2,(H,29,30)
InChIKeyRLWGHEUMQZVTFP-UHFFFAOYSA-N
MW416.45 g/mol
LogP3.82
Rot. Bonds4

About 5-[2-fluoro-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]pyridine-3-carboxylic acid

5-[2-fluoro-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]pyridine-3-carboxylic acid (PubChem CID 68760008) has the molecular formula C25H21FN2O3 and a molecular weight of 416.45 g/mol. Its IUPAC name is 5-[2-fluoro-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-fluoro-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]pyridine-3-carboxylic acid
PubChem CID68760008
Molecular FormulaC25H21FN2O3
Molecular Weight416.45 g/mol
Exact Mass416.15
IUPAC Name5-[2-fluoro-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(-c2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2F)c1
InChIInChI=1S/C25H21FN2O3/c26-24-13-19(7-8-23(24)21-14-22(25(29)30)16-27-15-21)4-1-18-2-5-20(6-3-18)17-28-9-11-31-12-10-28/h2-3,5-8,13-16H,9-12,17H2,(H,29,30)
InChIKeyRLWGHEUMQZVTFP-UHFFFAOYSA-N
XLogP3.82
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-[2-fluoro-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]pyridine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[2-fluoro-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]pyridine-3-carboxylic acid (CID 68760008) is 5-[2-fluoro-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[2-fluoro-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[2-fluoro-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]pyridine-3-carboxylic acid is O=C(O)c1cncc(-c2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2F)c1.
What is the InChIKey of 5-[2-fluoro-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]pyridine-3-carboxylic acid?
The InChIKey is RLWGHEUMQZVTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN2O3/c26-24-13-19(7-8-23(24)21-14-22(25(29)30)16-27-15-21)4-1-18-2-5-20(6-3-18)17-28-9-11-31-12-10-28/h2-3,5-8,13-16H,9-12,17H2,(H,29,30).
What are the key properties of 5-[2-fluoro-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]pyridine-3-carboxylic acid?
5-[2-fluoro-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]pyridine-3-carboxylic acid has a molecular weight of 416.45 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-4-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]phenyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 68760008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).