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

C22H19FN2O3 — CID 77105701

IUPAC3-[[(4S)-7-(2-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccncc1NC[C@H]1CCOc2cc(-c3ccccc3F)ccc21
InChIInChI=1S/C22H19FN2O3/c23-19-4-2-1-3-16(19)14-5-6-17-15(8-10-28-21(17)11-14)12-25-20-13-24-9-7-18(20)22(26)27/h1-7,9,11,13,15,25H,8,10,12H2,(H,26,27)/t15-/m1/s1
InChIKeyMGCRBZRUYVDGRO-OAHLLOKOSA-N
MW378.40 g/mol
LogP4.56
Rot. Bonds5

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

3-[[(4S)-7-(2-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid (PubChem CID 77105701) has the molecular formula C22H19FN2O3 and a molecular weight of 378.40 g/mol. Its IUPAC name is 3-[[(4S)-7-(2-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[[(4S)-7-(2-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid
PubChem CID77105701
Molecular FormulaC22H19FN2O3
Molecular Weight378.40 g/mol
Exact Mass378.14
IUPAC Name3-[[(4S)-7-(2-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccncc1NC[C@H]1CCOc2cc(-c3ccccc3F)ccc21
InChIInChI=1S/C22H19FN2O3/c23-19-4-2-1-3-16(19)14-5-6-17-15(8-10-28-21(17)11-14)12-25-20-13-24-9-7-18(20)22(26)27/h1-7,9,11,13,15,25H,8,10,12H2,(H,26,27)/t15-/m1/s1
InChIKeyMGCRBZRUYVDGRO-OAHLLOKOSA-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-[[(4S)-7-(2-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-[[(4S)-7-(2-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid?
The IUPAC name of 3-[[(4S)-7-(2-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid (CID 77105701) is 3-[[(4S)-7-(2-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[[(4S)-7-(2-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[[(4S)-7-(2-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid is O=C(O)c1ccncc1NC[C@H]1CCOc2cc(-c3ccccc3F)ccc21.
What is the InChIKey of 3-[[(4S)-7-(2-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid?
The InChIKey is MGCRBZRUYVDGRO-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H19FN2O3/c23-19-4-2-1-3-16(19)14-5-6-17-15(8-10-28-21(17)11-14)12-25-20-13-24-9-7-18(20)22(26)27/h1-7,9,11,13,15,25H,8,10,12H2,(H,26,27)/t15-/m1/s1.
What are the key properties of 3-[[(4S)-7-(2-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid?
3-[[(4S)-7-(2-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-[[(4S)-7-(2-fluorophenyl)-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid is sourced from PubChem (CID 77105701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).