5-[(1S)-1-[[8-[3-(trifluoromethoxy)phenoxy]isoquinolin-1-yl]amino]ethyl]pyridine-2-carboxylic acid

C24H18F3N3O4 — CID 118888004

IUPAC5-[(1S)-1-[[8-[3-(trifluoromethoxy)phenoxy]isoquinolin-1-yl]amino]ethyl]pyridine-2-carboxylic acid
SMILESC[C@H](Nc1nccc2cccc(Oc3cccc(OC(F)(F)F)c3)c12)c1ccc(C(=O)O)nc1
InChIInChI=1S/C24H18F3N3O4/c1-14(16-8-9-19(23(31)32)29-13-16)30-22-21-15(10-11-28-22)4-2-7-20(21)33-17-5-3-6-18(12-17)34-24(25,26)27/h2-14H,1H3,(H,28,30)(H,31,32)/t14-/m0/s1
InChIKeyMLZHCKUEKVVFQT-AWEZNQCLSA-N
MW469.42 g/mol
LogP6.19
Rot. Bonds7

About 5-[(1S)-1-[[8-[3-(trifluoromethoxy)phenoxy]isoquinolin-1-yl]amino]ethyl]pyridine-2-carboxylic acid

5-[(1S)-1-[[8-[3-(trifluoromethoxy)phenoxy]isoquinolin-1-yl]amino]ethyl]pyridine-2-carboxylic acid (PubChem CID 118888004) has the molecular formula C24H18F3N3O4 and a molecular weight of 469.42 g/mol. Its IUPAC name is 5-[(1S)-1-[[8-[3-(trifluoromethoxy)phenoxy]isoquinolin-1-yl]amino]ethyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[(1S)-1-[[8-[3-(trifluoromethoxy)phenoxy]isoquinolin-1-yl]amino]ethyl]pyridine-2-carboxylic acid
PubChem CID118888004
Molecular FormulaC24H18F3N3O4
Molecular Weight469.42 g/mol
Exact Mass469.12
IUPAC Name5-[(1S)-1-[[8-[3-(trifluoromethoxy)phenoxy]isoquinolin-1-yl]amino]ethyl]pyridine-2-carboxylic acid
SMILESC[C@H](Nc1nccc2cccc(Oc3cccc(OC(F)(F)F)c3)c12)c1ccc(C(=O)O)nc1
InChIInChI=1S/C24H18F3N3O4/c1-14(16-8-9-19(23(31)32)29-13-16)30-22-21-15(10-11-28-22)4-2-7-20(21)33-17-5-3-6-18(12-17)34-24(25,26)27/h2-14H,1H3,(H,28,30)(H,31,32)/t14-/m0/s1
InChIKeyMLZHCKUEKVVFQT-AWEZNQCLSA-N
XLogP6.19
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.42
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[(1S)-1-[[8-[3-(trifluoromethoxy)phenoxy]isoquinolin-1-yl]amino]ethyl]pyridine-2-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 5-[(1S)-1-[[8-[3-(trifluoromethoxy)phenoxy]isoquinolin-1-yl]amino]ethyl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[(1S)-1-[[8-[3-(trifluoromethoxy)phenoxy]isoquinolin-1-yl]amino]ethyl]pyridine-2-carboxylic acid (CID 118888004) is 5-[(1S)-1-[[8-[3-(trifluoromethoxy)phenoxy]isoquinolin-1-yl]amino]ethyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[(1S)-1-[[8-[3-(trifluoromethoxy)phenoxy]isoquinolin-1-yl]amino]ethyl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[(1S)-1-[[8-[3-(trifluoromethoxy)phenoxy]isoquinolin-1-yl]amino]ethyl]pyridine-2-carboxylic acid is C[C@H](Nc1nccc2cccc(Oc3cccc(OC(F)(F)F)c3)c12)c1ccc(C(=O)O)nc1.
What is the InChIKey of 5-[(1S)-1-[[8-[3-(trifluoromethoxy)phenoxy]isoquinolin-1-yl]amino]ethyl]pyridine-2-carboxylic acid?
The InChIKey is MLZHCKUEKVVFQT-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H18F3N3O4/c1-14(16-8-9-19(23(31)32)29-13-16)30-22-21-15(10-11-28-22)4-2-7-20(21)33-17-5-3-6-18(12-17)34-24(25,26)27/h2-14H,1H3,(H,28,30)(H,31,32)/t14-/m0/s1.
What are the key properties of 5-[(1S)-1-[[8-[3-(trifluoromethoxy)phenoxy]isoquinolin-1-yl]amino]ethyl]pyridine-2-carboxylic acid?
5-[(1S)-1-[[8-[3-(trifluoromethoxy)phenoxy]isoquinolin-1-yl]amino]ethyl]pyridine-2-carboxylic acid has a molecular weight of 469.42 g/mol, XLogP of 6.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-[[8-[3-(trifluoromethoxy)phenoxy]isoquinolin-1-yl]amino]ethyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 118888004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).