2-(3-ethylsulfanyl-5-pyridin-2-yl-2-pyridinyl)-7-(1,1,2,2,2-pentafluoroethyl)imidazo[1,2-a]pyridine

C21H15F5N4S — CID 134560606

IUPAC2-(3-ethylsulfanyl-5-pyridin-2-yl-2-pyridinyl)-7-(1,1,2,2,2-pentafluoroethyl)imidazo[1,2-a]pyridine
SMILESCCSc1cc(-c2ccccn2)cnc1-c1cn2ccc(C(F)(F)C(F)(F)F)cc2n1
InChIInChI=1S/C21H15F5N4S/c1-2-31-17-9-13(15-5-3-4-7-27-15)11-28-19(17)16-12-30-8-6-14(10-18(30)29-16)20(22,23)21(24,25)26/h3-12H,2H2,1H3
InChIKeyRECMOVRZTBMODU-UHFFFAOYSA-N
MW450.44 g/mol
LogP6.22
Rot. Bonds5

About 2-(3-ethylsulfanyl-5-pyridin-2-yl-2-pyridinyl)-7-(1,1,2,2,2-pentafluoroethyl)imidazo[1,2-a]pyridine

2-(3-ethylsulfanyl-5-pyridin-2-yl-2-pyridinyl)-7-(1,1,2,2,2-pentafluoroethyl)imidazo[1,2-a]pyridine (PubChem CID 134560606) has the molecular formula C21H15F5N4S and a molecular weight of 450.44 g/mol. Its IUPAC name is 2-(3-ethylsulfanyl-5-pyridin-2-yl-2-pyridinyl)-7-(1,1,2,2,2-pentafluoroethyl)imidazo[1,2-a]pyridine.

Molecular Properties

Compound Name2-(3-ethylsulfanyl-5-pyridin-2-yl-2-pyridinyl)-7-(1,1,2,2,2-pentafluoroethyl)imidazo[1,2-a]pyridine
PubChem CID134560606
Molecular FormulaC21H15F5N4S
Molecular Weight450.44 g/mol
Exact Mass450.09
IUPAC Name2-(3-ethylsulfanyl-5-pyridin-2-yl-2-pyridinyl)-7-(1,1,2,2,2-pentafluoroethyl)imidazo[1,2-a]pyridine
SMILESCCSc1cc(-c2ccccn2)cnc1-c1cn2ccc(C(F)(F)C(F)(F)F)cc2n1
InChIInChI=1S/C21H15F5N4S/c1-2-31-17-9-13(15-5-3-4-7-27-15)11-28-19(17)16-12-30-8-6-14(10-18(30)29-16)20(22,23)21(24,25)26/h3-12H,2H2,1H3
InChIKeyRECMOVRZTBMODU-UHFFFAOYSA-N
XLogP6.22
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.44
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylsulfanyl-5-pyridin-2-yl-2-pyridinyl)-7-(1,1,2,2,2-pentafluoroethyl)imidazo[1,2-a]pyridine?
The IUPAC name of 2-(3-ethylsulfanyl-5-pyridin-2-yl-2-pyridinyl)-7-(1,1,2,2,2-pentafluoroethyl)imidazo[1,2-a]pyridine (CID 134560606) is 2-(3-ethylsulfanyl-5-pyridin-2-yl-2-pyridinyl)-7-(1,1,2,2,2-pentafluoroethyl)imidazo[1,2-a]pyridine.
What is the SMILES notation for 2-(3-ethylsulfanyl-5-pyridin-2-yl-2-pyridinyl)-7-(1,1,2,2,2-pentafluoroethyl)imidazo[1,2-a]pyridine?
The canonical SMILES for 2-(3-ethylsulfanyl-5-pyridin-2-yl-2-pyridinyl)-7-(1,1,2,2,2-pentafluoroethyl)imidazo[1,2-a]pyridine is CCSc1cc(-c2ccccn2)cnc1-c1cn2ccc(C(F)(F)C(F)(F)F)cc2n1.
What is the InChIKey of 2-(3-ethylsulfanyl-5-pyridin-2-yl-2-pyridinyl)-7-(1,1,2,2,2-pentafluoroethyl)imidazo[1,2-a]pyridine?
The InChIKey is RECMOVRZTBMODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F5N4S/c1-2-31-17-9-13(15-5-3-4-7-27-15)11-28-19(17)16-12-30-8-6-14(10-18(30)29-16)20(22,23)21(24,25)26/h3-12H,2H2,1H3.
What are the key properties of 2-(3-ethylsulfanyl-5-pyridin-2-yl-2-pyridinyl)-7-(1,1,2,2,2-pentafluoroethyl)imidazo[1,2-a]pyridine?
2-(3-ethylsulfanyl-5-pyridin-2-yl-2-pyridinyl)-7-(1,1,2,2,2-pentafluoroethyl)imidazo[1,2-a]pyridine has a molecular weight of 450.44 g/mol, XLogP of 6.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylsulfanyl-5-pyridin-2-yl-2-pyridinyl)-7-(1,1,2,2,2-pentafluoroethyl)imidazo[1,2-a]pyridine is sourced from PubChem (CID 134560606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).