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

C23H19F3N2O3 — CID 118598278

IUPAC3-[[(4R)-7-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccncc1NC[C@@H]1CCOc2cc(-c3ccccc3C(F)(F)F)ccc21
InChIInChI=1S/C23H19F3N2O3/c24-23(25,26)19-4-2-1-3-16(19)14-5-6-17-15(8-10-31-21(17)11-14)12-28-20-13-27-9-7-18(20)22(29)30/h1-7,9,11,13,15,28H,8,10,12H2,(H,29,30)/t15-/m0/s1
InChIKeyQTRNTLADYMCEIF-HNNXBMFYSA-N
MW428.41 g/mol
LogP5.44
Rot. Bonds5

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

3-[[(4R)-7-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid (PubChem CID 118598278) has the molecular formula C23H19F3N2O3 and a molecular weight of 428.41 g/mol. Its IUPAC name is 3-[[(4R)-7-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[[(4R)-7-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid
PubChem CID118598278
Molecular FormulaC23H19F3N2O3
Molecular Weight428.41 g/mol
Exact Mass428.13
IUPAC Name3-[[(4R)-7-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccncc1NC[C@@H]1CCOc2cc(-c3ccccc3C(F)(F)F)ccc21
InChIInChI=1S/C23H19F3N2O3/c24-23(25,26)19-4-2-1-3-16(19)14-5-6-17-15(8-10-31-21(17)11-14)12-28-20-13-27-9-7-18(20)22(29)30/h1-7,9,11,13,15,28H,8,10,12H2,(H,29,30)/t15-/m0/s1
InChIKeyQTRNTLADYMCEIF-HNNXBMFYSA-N
XLogP5.44
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.41
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[(4R)-7-[2-(trifluoromethyl)phenyl]-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-[[(4R)-7-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid?
The IUPAC name of 3-[[(4R)-7-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid (CID 118598278) is 3-[[(4R)-7-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[[(4R)-7-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[[(4R)-7-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid is O=C(O)c1ccncc1NC[C@@H]1CCOc2cc(-c3ccccc3C(F)(F)F)ccc21.
What is the InChIKey of 3-[[(4R)-7-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid?
The InChIKey is QTRNTLADYMCEIF-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H19F3N2O3/c24-23(25,26)19-4-2-1-3-16(19)14-5-6-17-15(8-10-31-21(17)11-14)12-28-20-13-27-9-7-18(20)22(29)30/h1-7,9,11,13,15,28H,8,10,12H2,(H,29,30)/t15-/m0/s1.
What are the key properties of 3-[[(4R)-7-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid?
3-[[(4R)-7-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid has a molecular weight of 428.41 g/mol, XLogP of 5.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4R)-7-[2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]methylamino]pyridine-4-carboxylic acid is sourced from PubChem (CID 118598278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).