2-[(pyridin-2-ylmethylamino)methyl]-N-[4-(trifluoromethyl)phenyl]sulfanylquinolin-8-amine

C23H19F3N4S — CID 142609945

IUPAC2-[(pyridin-2-ylmethylamino)methyl]-N-[4-(trifluoromethyl)phenyl]sulfanylquinolin-8-amine
SMILESFC(F)(F)c1ccc(SNc2cccc3ccc(CNCc4ccccn4)nc23)cc1
InChIInChI=1S/C23H19F3N4S/c24-23(25,26)17-8-11-20(12-9-17)31-30-21-6-3-4-16-7-10-19(29-22(16)21)15-27-14-18-5-1-2-13-28-18/h1-13,27,30H,14-15H2
InChIKeyJGSONKNBVDAEGO-UHFFFAOYSA-N
MW440.49 g/mol
LogP6.06
Rot. Bonds7

About 2-[(pyridin-2-ylmethylamino)methyl]-N-[4-(trifluoromethyl)phenyl]sulfanylquinolin-8-amine

2-[(pyridin-2-ylmethylamino)methyl]-N-[4-(trifluoromethyl)phenyl]sulfanylquinolin-8-amine (PubChem CID 142609945) has the molecular formula C23H19F3N4S and a molecular weight of 440.49 g/mol. Its IUPAC name is 2-[(pyridin-2-ylmethylamino)methyl]-N-[4-(trifluoromethyl)phenyl]sulfanylquinolin-8-amine.

Molecular Properties

Compound Name2-[(pyridin-2-ylmethylamino)methyl]-N-[4-(trifluoromethyl)phenyl]sulfanylquinolin-8-amine
PubChem CID142609945
Molecular FormulaC23H19F3N4S
Molecular Weight440.49 g/mol
Exact Mass440.13
IUPAC Name2-[(pyridin-2-ylmethylamino)methyl]-N-[4-(trifluoromethyl)phenyl]sulfanylquinolin-8-amine
SMILESFC(F)(F)c1ccc(SNc2cccc3ccc(CNCc4ccccn4)nc23)cc1
InChIInChI=1S/C23H19F3N4S/c24-23(25,26)17-8-11-20(12-9-17)31-30-21-6-3-4-16-7-10-19(29-22(16)21)15-27-14-18-5-1-2-13-28-18/h1-13,27,30H,14-15H2
InChIKeyJGSONKNBVDAEGO-UHFFFAOYSA-N
XLogP6.06
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.49
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(pyridin-2-ylmethylamino)methyl]-N-[4-(trifluoromethyl)phenyl]sulfanylquinolin-8-amine 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 2-[(pyridin-2-ylmethylamino)methyl]-N-[4-(trifluoromethyl)phenyl]sulfanylquinolin-8-amine?
The IUPAC name of 2-[(pyridin-2-ylmethylamino)methyl]-N-[4-(trifluoromethyl)phenyl]sulfanylquinolin-8-amine (CID 142609945) is 2-[(pyridin-2-ylmethylamino)methyl]-N-[4-(trifluoromethyl)phenyl]sulfanylquinolin-8-amine.
What is the SMILES notation for 2-[(pyridin-2-ylmethylamino)methyl]-N-[4-(trifluoromethyl)phenyl]sulfanylquinolin-8-amine?
The canonical SMILES for 2-[(pyridin-2-ylmethylamino)methyl]-N-[4-(trifluoromethyl)phenyl]sulfanylquinolin-8-amine is FC(F)(F)c1ccc(SNc2cccc3ccc(CNCc4ccccn4)nc23)cc1.
What is the InChIKey of 2-[(pyridin-2-ylmethylamino)methyl]-N-[4-(trifluoromethyl)phenyl]sulfanylquinolin-8-amine?
The InChIKey is JGSONKNBVDAEGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4S/c24-23(25,26)17-8-11-20(12-9-17)31-30-21-6-3-4-16-7-10-19(29-22(16)21)15-27-14-18-5-1-2-13-28-18/h1-13,27,30H,14-15H2.
What are the key properties of 2-[(pyridin-2-ylmethylamino)methyl]-N-[4-(trifluoromethyl)phenyl]sulfanylquinolin-8-amine?
2-[(pyridin-2-ylmethylamino)methyl]-N-[4-(trifluoromethyl)phenyl]sulfanylquinolin-8-amine has a molecular weight of 440.49 g/mol, XLogP of 6.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(pyridin-2-ylmethylamino)methyl]-N-[4-(trifluoromethyl)phenyl]sulfanylquinolin-8-amine is sourced from PubChem (CID 142609945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).