2-(2-ethylsulfanylcyclohexa-2,4-dien-1-yl)-3-propyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine

C18H20F3N3S — CID 162612946

IUPAC2-(2-ethylsulfanylcyclohexa-2,4-dien-1-yl)-3-propyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
SMILESCCCn1c(C2CC=CC=C2SCC)nc2cc(C(F)(F)F)cnc21
InChIInChI=1S/C18H20F3N3S/c1-3-9-24-16(13-7-5-6-8-15(13)25-4-2)23-14-10-12(18(19,20)21)11-22-17(14)24/h5-6,8,10-11,13H,3-4,7,9H2,1-2H3
InChIKeyHQCBZIOBMWFCDU-UHFFFAOYSA-N
MW367.44 g/mol
LogP5.54
Rot. Bonds5

About 2-(2-ethylsulfanylcyclohexa-2,4-dien-1-yl)-3-propyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine

2-(2-ethylsulfanylcyclohexa-2,4-dien-1-yl)-3-propyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine (PubChem CID 162612946) has the molecular formula C18H20F3N3S and a molecular weight of 367.44 g/mol. Its IUPAC name is 2-(2-ethylsulfanylcyclohexa-2,4-dien-1-yl)-3-propyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name2-(2-ethylsulfanylcyclohexa-2,4-dien-1-yl)-3-propyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
PubChem CID162612946
Molecular FormulaC18H20F3N3S
Molecular Weight367.44 g/mol
Exact Mass367.13
IUPAC Name2-(2-ethylsulfanylcyclohexa-2,4-dien-1-yl)-3-propyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
SMILESCCCn1c(C2CC=CC=C2SCC)nc2cc(C(F)(F)F)cnc21
InChIInChI=1S/C18H20F3N3S/c1-3-9-24-16(13-7-5-6-8-15(13)25-4-2)23-14-10-12(18(19,20)21)11-22-17(14)24/h5-6,8,10-11,13H,3-4,7,9H2,1-2H3
InChIKeyHQCBZIOBMWFCDU-UHFFFAOYSA-N
XLogP5.54
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.44
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylsulfanylcyclohexa-2,4-dien-1-yl)-3-propyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine?
The IUPAC name of 2-(2-ethylsulfanylcyclohexa-2,4-dien-1-yl)-3-propyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine (CID 162612946) is 2-(2-ethylsulfanylcyclohexa-2,4-dien-1-yl)-3-propyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine.
What is the SMILES notation for 2-(2-ethylsulfanylcyclohexa-2,4-dien-1-yl)-3-propyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine?
The canonical SMILES for 2-(2-ethylsulfanylcyclohexa-2,4-dien-1-yl)-3-propyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine is CCCn1c(C2CC=CC=C2SCC)nc2cc(C(F)(F)F)cnc21.
What is the InChIKey of 2-(2-ethylsulfanylcyclohexa-2,4-dien-1-yl)-3-propyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine?
The InChIKey is HQCBZIOBMWFCDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3S/c1-3-9-24-16(13-7-5-6-8-15(13)25-4-2)23-14-10-12(18(19,20)21)11-22-17(14)24/h5-6,8,10-11,13H,3-4,7,9H2,1-2H3.
What are the key properties of 2-(2-ethylsulfanylcyclohexa-2,4-dien-1-yl)-3-propyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine?
2-(2-ethylsulfanylcyclohexa-2,4-dien-1-yl)-3-propyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine has a molecular weight of 367.44 g/mol, XLogP of 5.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylsulfanylcyclohexa-2,4-dien-1-yl)-3-propyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine is sourced from PubChem (CID 162612946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).