2-(pyridin-2-ylsulfanylmethyl)-3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridine

C22H14F3N3S — CID 90032049

IUPAC2-(pyridin-2-ylsulfanylmethyl)-3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridine
SMILESFC(F)(F)c1cccc(C#Cc2c(CSc3ccccn3)nc3ccccn23)c1
InChIInChI=1S/C22H14F3N3S/c23-22(24,25)17-7-5-6-16(14-17)10-11-19-18(15-29-21-9-1-3-12-26-21)27-20-8-2-4-13-28(19)20/h1-9,12-14H,15H2
InChIKeyPFYFBFJYPZLAMV-UHFFFAOYSA-N
MW409.44 g/mol
LogP5.44
Rot. Bonds3

About 2-(pyridin-2-ylsulfanylmethyl)-3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridine

2-(pyridin-2-ylsulfanylmethyl)-3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridine (PubChem CID 90032049) has the molecular formula C22H14F3N3S and a molecular weight of 409.44 g/mol. Its IUPAC name is 2-(pyridin-2-ylsulfanylmethyl)-3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridine.

Molecular Properties

Compound Name2-(pyridin-2-ylsulfanylmethyl)-3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridine
PubChem CID90032049
Molecular FormulaC22H14F3N3S
Molecular Weight409.44 g/mol
Exact Mass409.09
IUPAC Name2-(pyridin-2-ylsulfanylmethyl)-3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridine
SMILESFC(F)(F)c1cccc(C#Cc2c(CSc3ccccn3)nc3ccccn23)c1
InChIInChI=1S/C22H14F3N3S/c23-22(24,25)17-7-5-6-16(14-17)10-11-19-18(15-29-21-9-1-3-12-26-21)27-20-8-2-4-13-28(19)20/h1-9,12-14H,15H2
InChIKeyPFYFBFJYPZLAMV-UHFFFAOYSA-N
XLogP5.44
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.44
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(pyridin-2-ylsulfanylmethyl)-3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridine?
The IUPAC name of 2-(pyridin-2-ylsulfanylmethyl)-3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridine (CID 90032049) is 2-(pyridin-2-ylsulfanylmethyl)-3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridine.
What is the SMILES notation for 2-(pyridin-2-ylsulfanylmethyl)-3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridine?
The canonical SMILES for 2-(pyridin-2-ylsulfanylmethyl)-3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridine is FC(F)(F)c1cccc(C#Cc2c(CSc3ccccn3)nc3ccccn23)c1.
What is the InChIKey of 2-(pyridin-2-ylsulfanylmethyl)-3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridine?
The InChIKey is PFYFBFJYPZLAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3N3S/c23-22(24,25)17-7-5-6-16(14-17)10-11-19-18(15-29-21-9-1-3-12-26-21)27-20-8-2-4-13-28(19)20/h1-9,12-14H,15H2.
What are the key properties of 2-(pyridin-2-ylsulfanylmethyl)-3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridine?
2-(pyridin-2-ylsulfanylmethyl)-3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridine has a molecular weight of 409.44 g/mol, XLogP of 5.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridin-2-ylsulfanylmethyl)-3-[2-[3-(trifluoromethyl)phenyl]ethynyl]imidazo[1,2-a]pyridine is sourced from PubChem (CID 90032049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).