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

C23H19FN2O3 — CID 123889023

IUPAC3-[2-[7-(2-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]ethylideneamino]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccncc1/N=C/CC1CCOc2cc(-c3ccccc3F)ccc21
InChIInChI=1S/C23H19FN2O3/c24-20-4-2-1-3-17(20)16-5-6-18-15(9-12-29-22(18)13-16)7-11-26-21-14-25-10-8-19(21)23(27)28/h1-6,8,10-11,13-15H,7,9,12H2,(H,27,28)/b26-11+
InChIKeyNPMCUNCLVQMBEU-KBKYJPHKSA-N
MW390.41 g/mol
LogP5.24
Rot. Bonds5

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

3-[2-[7-(2-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]ethylideneamino]pyridine-4-carboxylic acid (PubChem CID 123889023) has the molecular formula C23H19FN2O3 and a molecular weight of 390.41 g/mol. Its IUPAC name is 3-[2-[7-(2-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]ethylideneamino]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[2-[7-(2-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]ethylideneamino]pyridine-4-carboxylic acid
PubChem CID123889023
Molecular FormulaC23H19FN2O3
Molecular Weight390.41 g/mol
Exact Mass390.14
IUPAC Name3-[2-[7-(2-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]ethylideneamino]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccncc1/N=C/CC1CCOc2cc(-c3ccccc3F)ccc21
InChIInChI=1S/C23H19FN2O3/c24-20-4-2-1-3-17(20)16-5-6-18-15(9-12-29-22(18)13-16)7-11-26-21-14-25-10-8-19(21)23(27)28/h1-6,8,10-11,13-15H,7,9,12H2,(H,27,28)/b26-11+
InChIKeyNPMCUNCLVQMBEU-KBKYJPHKSA-N
XLogP5.24
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.41
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-[2-[7-(2-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]ethylideneamino]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

Related Compounds

methyl 3-[2-[7-(3-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]ethylideneamino]pyridine-4-carboxylate
CID 123653157
3-[[7-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid
CID 118606527
3-[[7-(2-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid
CID 118606488
3-[[7-(4-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid
CID 77105139
3-[2-[(4S)-7-(4-chlorophenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid
CID 147272814
3-[2-[(4R)-7-(5-fluoro-2-methoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid
CID 147449382
3-[2-[(4S)-7-(4-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid
CID 153106852
3-[2-[(4R)-7-(2-methylthiophen-3-yl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid
CID 147481768
methyl 3-[2-[(4R)-7-(2-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylate
CID 159424478
3-(2-fluorophenyl)pyridine-4-carboxylic acid
CID 46313119
3-[2-[(4S)-7-(3-cyanophenyl)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid
CID 157425001
3-[2-[7-(N-methylanilino)-3,4-dihydro-2H-chromen-4-yl]ethyl]pyridine-4-carboxylic acid
CID 159355880

Frequently Asked Questions

What is the IUPAC name of 3-[2-[7-(2-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]ethylideneamino]pyridine-4-carboxylic acid?
The IUPAC name of 3-[2-[7-(2-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]ethylideneamino]pyridine-4-carboxylic acid (CID 123889023) is 3-[2-[7-(2-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]ethylideneamino]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[2-[7-(2-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]ethylideneamino]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[2-[7-(2-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]ethylideneamino]pyridine-4-carboxylic acid is O=C(O)c1ccncc1/N=C/CC1CCOc2cc(-c3ccccc3F)ccc21.
What is the InChIKey of 3-[2-[7-(2-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]ethylideneamino]pyridine-4-carboxylic acid?
The InChIKey is NPMCUNCLVQMBEU-KBKYJPHKSA-N. The full InChI is InChI=1S/C23H19FN2O3/c24-20-4-2-1-3-17(20)16-5-6-18-15(9-12-29-22(18)13-16)7-11-26-21-14-25-10-8-19(21)23(27)28/h1-6,8,10-11,13-15H,7,9,12H2,(H,27,28)/b26-11+.
What are the key properties of 3-[2-[7-(2-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]ethylideneamino]pyridine-4-carboxylic acid?
3-[2-[7-(2-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]ethylideneamino]pyridine-4-carboxylic acid has a molecular weight of 390.41 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[7-(2-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]ethylideneamino]pyridine-4-carboxylic acid is sourced from PubChem (CID 123889023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).