3-[[7-(4-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid

C22H19FN2O3 — CID 77105139

IUPAC3-[[7-(4-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccncc1NCC1CCOc2cc(-c3ccc(F)cc3)ccc21
InChIInChI=1S/C22H19FN2O3/c23-17-4-1-14(2-5-17)15-3-6-18-16(8-10-28-21(18)11-15)12-25-20-13-24-9-7-19(20)22(26)27/h1-7,9,11,13,16,25H,8,10,12H2,(H,26,27)
InChIKeyWATGYWJPBSYDFV-UHFFFAOYSA-N
MW378.40 g/mol
LogP4.56
Rot. Bonds5

About 3-[[7-(4-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid

3-[[7-(4-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid (PubChem CID 77105139) has the molecular formula C22H19FN2O3 and a molecular weight of 378.40 g/mol. Its IUPAC name is 3-[[7-(4-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[[7-(4-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid
PubChem CID77105139
Molecular FormulaC22H19FN2O3
Molecular Weight378.40 g/mol
Exact Mass378.14
IUPAC Name3-[[7-(4-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccncc1NCC1CCOc2cc(-c3ccc(F)cc3)ccc21
InChIInChI=1S/C22H19FN2O3/c23-17-4-1-14(2-5-17)15-3-6-18-16(8-10-28-21(18)11-15)12-25-20-13-24-9-7-19(20)22(26)27/h1-7,9,11,13,16,25H,8,10,12H2,(H,26,27)
InChIKeyWATGYWJPBSYDFV-UHFFFAOYSA-N
XLogP4.56
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[7-(4-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-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 3-[[7-(4-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid?
The IUPAC name of 3-[[7-(4-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid (CID 77105139) is 3-[[7-(4-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[[7-(4-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[[7-(4-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid is O=C(O)c1ccncc1NCC1CCOc2cc(-c3ccc(F)cc3)ccc21.
What is the InChIKey of 3-[[7-(4-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid?
The InChIKey is WATGYWJPBSYDFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O3/c23-17-4-1-14(2-5-17)15-3-6-18-16(8-10-28-21(18)11-15)12-25-20-13-24-9-7-19(20)22(26)27/h1-7,9,11,13,16,25H,8,10,12H2,(H,26,27).
What are the key properties of 3-[[7-(4-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid?
3-[[7-(4-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid has a molecular weight of 378.40 g/mol, XLogP of 4.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-(4-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid is sourced from PubChem (CID 77105139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).