N-[4-[2-(2-fluoro-5-methyl-3-pyridinyl)ethynyl]phenyl]sulfanyl-1-quinolin-4-ylmethanamine

C24H18FN3S — CID 144614894

IUPACN-[4-[2-(2-fluoro-5-methyl-3-pyridinyl)ethynyl]phenyl]sulfanyl-1-quinolin-4-ylmethanamine
SMILESCc1cnc(F)c(C#Cc2ccc(SNCc3ccnc4ccccc34)cc2)c1
InChIInChI=1S/C24H18FN3S/c1-17-14-19(24(25)27-15-17)9-6-18-7-10-21(11-8-18)29-28-16-20-12-13-26-23-5-3-2-4-22(20)23/h2-5,7-8,10-15,28H,16H2,1H3
InChIKeyBWYZHFDWMSRLOT-UHFFFAOYSA-N
MW399.49 g/mol
LogP5.27
Rot. Bonds4

About N-[4-[2-(2-fluoro-5-methyl-3-pyridinyl)ethynyl]phenyl]sulfanyl-1-quinolin-4-ylmethanamine

N-[4-[2-(2-fluoro-5-methyl-3-pyridinyl)ethynyl]phenyl]sulfanyl-1-quinolin-4-ylmethanamine (PubChem CID 144614894) has the molecular formula C24H18FN3S and a molecular weight of 399.49 g/mol. Its IUPAC name is N-[4-[2-(2-fluoro-5-methyl-3-pyridinyl)ethynyl]phenyl]sulfanyl-1-quinolin-4-ylmethanamine.

Molecular Properties

Compound NameN-[4-[2-(2-fluoro-5-methyl-3-pyridinyl)ethynyl]phenyl]sulfanyl-1-quinolin-4-ylmethanamine
PubChem CID144614894
Molecular FormulaC24H18FN3S
Molecular Weight399.49 g/mol
Exact Mass399.12
IUPAC NameN-[4-[2-(2-fluoro-5-methyl-3-pyridinyl)ethynyl]phenyl]sulfanyl-1-quinolin-4-ylmethanamine
SMILESCc1cnc(F)c(C#Cc2ccc(SNCc3ccnc4ccccc34)cc2)c1
InChIInChI=1S/C24H18FN3S/c1-17-14-19(24(25)27-15-17)9-6-18-7-10-21(11-8-18)29-28-16-20-12-13-26-23-5-3-2-4-22(20)23/h2-5,7-8,10-15,28H,16H2,1H3
InChIKeyBWYZHFDWMSRLOT-UHFFFAOYSA-N
XLogP5.27
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.49
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[4-[2-(2-fluoro-5-methyl-3-pyridinyl)ethynyl]phenyl]sulfanyl-1-quinolin-4-ylmethanamine with MolForge

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Related Compounds

1-quinolin-4-yl-N-[4-[2-[6-(trifluoromethyl)-3-pyridinyl]ethynyl]phenyl]sulfanylmethanamine
CID 144615007
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
4-[2-(4-methylphenyl)ethynyl]quinoline
CID 11356949
4-[[[4-(2-phenylethynyl)phenyl]sulfanylamino]methyl]pyridine-2-carbonitrile
CID 144614879
2,5-dimethyl-N-(quinolin-4-ylmethyl)aniline
CID 63867018
N-(quinolin-4-ylmethyl)aniline
CID 57199115
N-(quinolin-4-ylmethyl)ethanamine
CID 58978367
2,4,5-trifluoro-N-(quinolin-4-ylmethyl)aniline
CID 63868097
3,4,5-trifluoro-N-(quinolin-4-ylmethyl)aniline
CID 63868241
N-methoxy-1-quinolin-4-ylmethanamine
CID 79235633
3-ethynyl-N-(quinolin-4-ylmethyl)aniline
CID 63868765

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(2-fluoro-5-methyl-3-pyridinyl)ethynyl]phenyl]sulfanyl-1-quinolin-4-ylmethanamine?
The IUPAC name of N-[4-[2-(2-fluoro-5-methyl-3-pyridinyl)ethynyl]phenyl]sulfanyl-1-quinolin-4-ylmethanamine (CID 144614894) is N-[4-[2-(2-fluoro-5-methyl-3-pyridinyl)ethynyl]phenyl]sulfanyl-1-quinolin-4-ylmethanamine.
What is the SMILES notation for N-[4-[2-(2-fluoro-5-methyl-3-pyridinyl)ethynyl]phenyl]sulfanyl-1-quinolin-4-ylmethanamine?
The canonical SMILES for N-[4-[2-(2-fluoro-5-methyl-3-pyridinyl)ethynyl]phenyl]sulfanyl-1-quinolin-4-ylmethanamine is Cc1cnc(F)c(C#Cc2ccc(SNCc3ccnc4ccccc34)cc2)c1.
What is the InChIKey of N-[4-[2-(2-fluoro-5-methyl-3-pyridinyl)ethynyl]phenyl]sulfanyl-1-quinolin-4-ylmethanamine?
The InChIKey is BWYZHFDWMSRLOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN3S/c1-17-14-19(24(25)27-15-17)9-6-18-7-10-21(11-8-18)29-28-16-20-12-13-26-23-5-3-2-4-22(20)23/h2-5,7-8,10-15,28H,16H2,1H3.
What are the key properties of N-[4-[2-(2-fluoro-5-methyl-3-pyridinyl)ethynyl]phenyl]sulfanyl-1-quinolin-4-ylmethanamine?
N-[4-[2-(2-fluoro-5-methyl-3-pyridinyl)ethynyl]phenyl]sulfanyl-1-quinolin-4-ylmethanamine has a molecular weight of 399.49 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(2-fluoro-5-methyl-3-pyridinyl)ethynyl]phenyl]sulfanyl-1-quinolin-4-ylmethanamine is sourced from PubChem (CID 144614894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).