2-[3-ethylsulfanyl-5-[4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-7-methylimidazo[1,2-a]pyridine

C21H17F3N4S — CID 134560737

IUPAC2-[3-ethylsulfanyl-5-[4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-7-methylimidazo[1,2-a]pyridine
SMILESCCSc1cc(-c2cc(C(F)(F)F)ccn2)cnc1-c1cn2ccc(C)cc2n1
InChIInChI=1S/C21H17F3N4S/c1-3-29-18-9-14(16-10-15(4-6-25-16)21(22,23)24)11-26-20(18)17-12-28-7-5-13(2)8-19(28)27-17/h4-12H,3H2,1-2H3
InChIKeyKTZQCUDCUMZAIC-UHFFFAOYSA-N
MW414.46 g/mol
LogP5.90
Rot. Bonds4

About 2-[3-ethylsulfanyl-5-[4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-7-methylimidazo[1,2-a]pyridine

2-[3-ethylsulfanyl-5-[4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-7-methylimidazo[1,2-a]pyridine (PubChem CID 134560737) has the molecular formula C21H17F3N4S and a molecular weight of 414.46 g/mol. Its IUPAC name is 2-[3-ethylsulfanyl-5-[4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-7-methylimidazo[1,2-a]pyridine.

Molecular Properties

Compound Name2-[3-ethylsulfanyl-5-[4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-7-methylimidazo[1,2-a]pyridine
PubChem CID134560737
Molecular FormulaC21H17F3N4S
Molecular Weight414.46 g/mol
Exact Mass414.11
IUPAC Name2-[3-ethylsulfanyl-5-[4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-7-methylimidazo[1,2-a]pyridine
SMILESCCSc1cc(-c2cc(C(F)(F)F)ccn2)cnc1-c1cn2ccc(C)cc2n1
InChIInChI=1S/C21H17F3N4S/c1-3-29-18-9-14(16-10-15(4-6-25-16)21(22,23)24)11-26-20(18)17-12-28-7-5-13(2)8-19(28)27-17/h4-12H,3H2,1-2H3
InChIKeyKTZQCUDCUMZAIC-UHFFFAOYSA-N
XLogP5.90
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.46
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-ethylsulfanyl-5-[4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-7-methylimidazo[1,2-a]pyridine?
The IUPAC name of 2-[3-ethylsulfanyl-5-[4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-7-methylimidazo[1,2-a]pyridine (CID 134560737) is 2-[3-ethylsulfanyl-5-[4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-7-methylimidazo[1,2-a]pyridine.
What is the SMILES notation for 2-[3-ethylsulfanyl-5-[4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-7-methylimidazo[1,2-a]pyridine?
The canonical SMILES for 2-[3-ethylsulfanyl-5-[4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-7-methylimidazo[1,2-a]pyridine is CCSc1cc(-c2cc(C(F)(F)F)ccn2)cnc1-c1cn2ccc(C)cc2n1.
What is the InChIKey of 2-[3-ethylsulfanyl-5-[4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-7-methylimidazo[1,2-a]pyridine?
The InChIKey is KTZQCUDCUMZAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4S/c1-3-29-18-9-14(16-10-15(4-6-25-16)21(22,23)24)11-26-20(18)17-12-28-7-5-13(2)8-19(28)27-17/h4-12H,3H2,1-2H3.
What are the key properties of 2-[3-ethylsulfanyl-5-[4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-7-methylimidazo[1,2-a]pyridine?
2-[3-ethylsulfanyl-5-[4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-7-methylimidazo[1,2-a]pyridine has a molecular weight of 414.46 g/mol, XLogP of 5.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethylsulfanyl-5-[4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-7-methylimidazo[1,2-a]pyridine is sourced from PubChem (CID 134560737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).