1-quinolin-4-yl-N-[4-[2-[6-(trifluoromethyl)-3-pyridinyl]ethynyl]phenyl]sulfanylmethanamine

C24H16F3N3S — CID 144615007

IUPAC1-quinolin-4-yl-N-[4-[2-[6-(trifluoromethyl)-3-pyridinyl]ethynyl]phenyl]sulfanylmethanamine
SMILESFC(F)(F)c1ccc(C#Cc2ccc(SNCc3ccnc4ccccc34)cc2)cn1
InChIInChI=1S/C24H16F3N3S/c25-24(26,27)23-12-9-18(15-29-23)6-5-17-7-10-20(11-8-17)31-30-16-19-13-14-28-22-4-2-1-3-21(19)22/h1-4,7-15,30H,16H2
InChIKeyZOXWHNBLDSFMFH-UHFFFAOYSA-N
MW435.47 g/mol
LogP5.85
Rot. Bonds4

About 1-quinolin-4-yl-N-[4-[2-[6-(trifluoromethyl)-3-pyridinyl]ethynyl]phenyl]sulfanylmethanamine

1-quinolin-4-yl-N-[4-[2-[6-(trifluoromethyl)-3-pyridinyl]ethynyl]phenyl]sulfanylmethanamine (PubChem CID 144615007) has the molecular formula C24H16F3N3S and a molecular weight of 435.47 g/mol. Its IUPAC name is 1-quinolin-4-yl-N-[4-[2-[6-(trifluoromethyl)-3-pyridinyl]ethynyl]phenyl]sulfanylmethanamine.

Molecular Properties

Compound Name1-quinolin-4-yl-N-[4-[2-[6-(trifluoromethyl)-3-pyridinyl]ethynyl]phenyl]sulfanylmethanamine
PubChem CID144615007
Molecular FormulaC24H16F3N3S
Molecular Weight435.47 g/mol
Exact Mass435.10
IUPAC Name1-quinolin-4-yl-N-[4-[2-[6-(trifluoromethyl)-3-pyridinyl]ethynyl]phenyl]sulfanylmethanamine
SMILESFC(F)(F)c1ccc(C#Cc2ccc(SNCc3ccnc4ccccc34)cc2)cn1
InChIInChI=1S/C24H16F3N3S/c25-24(26,27)23-12-9-18(15-29-23)6-5-17-7-10-20(11-8-17)31-30-16-19-13-14-28-22-4-2-1-3-21(19)22/h1-4,7-15,30H,16H2
InChIKeyZOXWHNBLDSFMFH-UHFFFAOYSA-N
XLogP5.85
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.47
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-quinolin-4-yl-N-[4-[2-[6-(trifluoromethyl)-3-pyridinyl]ethynyl]phenyl]sulfanylmethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[2-(2-fluoro-5-methyl-3-pyridinyl)ethynyl]phenyl]sulfanyl-1-quinolin-4-ylmethanamine
CID 144614894
N-[4-(4-methylpent-1-ynyl)phenyl]sulfanyl-1-quinolin-4-ylmethanamine
CID 144615022
1-(2-chloroquinolin-4-yl)-N-[4-(2-phenylethynyl)phenyl]sulfanylmethanamine
CID 144614844
5,5,5-trifluoro-N-(quinolin-4-ylmethyl)pentan-1-amine
CID 115491467
4-[[[4-(2-phenylethynyl)phenyl]sulfanylamino]methyl]pyridine-2-carbonitrile
CID 144614879
N-(quinolin-4-ylmethyl)ethanamine
CID 58978367
N-(quinolin-4-ylmethyl)aniline
CID 57199115
N-(quinolin-4-ylmethyl)ethenamine
CID 166934821
N-methoxy-1-quinolin-4-ylmethanamine
CID 79235633
3-ethynyl-N-(quinolin-4-ylmethyl)aniline
CID 63868765
2-(azepan-1-yl)-N-benzylquinazolin-4-amine;N-[(6-chloro-3-pyridinyl)methyl]-2-piperidin-1-ylquinazolin-4-amine;2-piperidin-1-yl-N-(quinolin-4-ylmethyl)quinazolin-4-amine;2-piperidin-1-yl-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]quinazolin-4-amine
CID 173104704
2-methyl-2-(quinolin-4-ylmethylamino)propan-1-ol
CID 63868080

Frequently Asked Questions

What is the IUPAC name of 1-quinolin-4-yl-N-[4-[2-[6-(trifluoromethyl)-3-pyridinyl]ethynyl]phenyl]sulfanylmethanamine?
The IUPAC name of 1-quinolin-4-yl-N-[4-[2-[6-(trifluoromethyl)-3-pyridinyl]ethynyl]phenyl]sulfanylmethanamine (CID 144615007) is 1-quinolin-4-yl-N-[4-[2-[6-(trifluoromethyl)-3-pyridinyl]ethynyl]phenyl]sulfanylmethanamine.
What is the SMILES notation for 1-quinolin-4-yl-N-[4-[2-[6-(trifluoromethyl)-3-pyridinyl]ethynyl]phenyl]sulfanylmethanamine?
The canonical SMILES for 1-quinolin-4-yl-N-[4-[2-[6-(trifluoromethyl)-3-pyridinyl]ethynyl]phenyl]sulfanylmethanamine is FC(F)(F)c1ccc(C#Cc2ccc(SNCc3ccnc4ccccc34)cc2)cn1.
What is the InChIKey of 1-quinolin-4-yl-N-[4-[2-[6-(trifluoromethyl)-3-pyridinyl]ethynyl]phenyl]sulfanylmethanamine?
The InChIKey is ZOXWHNBLDSFMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F3N3S/c25-24(26,27)23-12-9-18(15-29-23)6-5-17-7-10-20(11-8-17)31-30-16-19-13-14-28-22-4-2-1-3-21(19)22/h1-4,7-15,30H,16H2.
What are the key properties of 1-quinolin-4-yl-N-[4-[2-[6-(trifluoromethyl)-3-pyridinyl]ethynyl]phenyl]sulfanylmethanamine?
1-quinolin-4-yl-N-[4-[2-[6-(trifluoromethyl)-3-pyridinyl]ethynyl]phenyl]sulfanylmethanamine has a molecular weight of 435.47 g/mol, XLogP of 5.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-quinolin-4-yl-N-[4-[2-[6-(trifluoromethyl)-3-pyridinyl]ethynyl]phenyl]sulfanylmethanamine is sourced from PubChem (CID 144615007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).