3-[[6-(2,2,2-trifluoroethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid

C19H19F3N2O3 — CID 90253429

IUPAC3-[[6-(2,2,2-trifluoroethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccncc1NCC1CCCc2cc(OCC(F)(F)F)ccc21
InChIInChI=1S/C19H19F3N2O3/c20-19(21,22)11-27-14-4-5-15-12(8-14)2-1-3-13(15)9-24-17-10-23-7-6-16(17)18(25)26/h4-8,10,13,24H,1-3,9,11H2,(H,25,26)
InChIKeyBJZZDYPTYXMIAR-UHFFFAOYSA-N
MW380.37 g/mol
LogP4.25
Rot. Bonds6

About 3-[[6-(2,2,2-trifluoroethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid

3-[[6-(2,2,2-trifluoroethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid (PubChem CID 90253429) has the molecular formula C19H19F3N2O3 and a molecular weight of 380.37 g/mol. Its IUPAC name is 3-[[6-(2,2,2-trifluoroethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-[[6-(2,2,2-trifluoroethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid
PubChem CID90253429
Molecular FormulaC19H19F3N2O3
Molecular Weight380.37 g/mol
Exact Mass380.13
IUPAC Name3-[[6-(2,2,2-trifluoroethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccncc1NCC1CCCc2cc(OCC(F)(F)F)ccc21
InChIInChI=1S/C19H19F3N2O3/c20-19(21,22)11-27-14-4-5-15-12(8-14)2-1-3-13(15)9-24-17-10-23-7-6-16(17)18(25)26/h4-8,10,13,24H,1-3,9,11H2,(H,25,26)
InChIKeyBJZZDYPTYXMIAR-UHFFFAOYSA-N
XLogP4.25
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[6-(2,2,2-trifluoroethoxy)-1,2,3,4-tetrahydronaphthalen-1-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-[[6-(2,2,2-trifluoroethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid?
The IUPAC name of 3-[[6-(2,2,2-trifluoroethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid (CID 90253429) is 3-[[6-(2,2,2-trifluoroethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid.
What is the SMILES notation for 3-[[6-(2,2,2-trifluoroethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid?
The canonical SMILES for 3-[[6-(2,2,2-trifluoroethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid is O=C(O)c1ccncc1NCC1CCCc2cc(OCC(F)(F)F)ccc21.
What is the InChIKey of 3-[[6-(2,2,2-trifluoroethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid?
The InChIKey is BJZZDYPTYXMIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O3/c20-19(21,22)11-27-14-4-5-15-12(8-14)2-1-3-13(15)9-24-17-10-23-7-6-16(17)18(25)26/h4-8,10,13,24H,1-3,9,11H2,(H,25,26).
What are the key properties of 3-[[6-(2,2,2-trifluoroethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid?
3-[[6-(2,2,2-trifluoroethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid has a molecular weight of 380.37 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(2,2,2-trifluoroethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]pyridine-4-carboxylic acid is sourced from PubChem (CID 90253429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).