propyl 5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyridine-3-carboxylate

C19H19F3N4O2S — CID 144680993

IUPACpropyl 5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyridine-3-carboxylate
SMILESCCCOC(=O)c1cnc(-c2nc3cc(C(F)(F)F)cnc3n2C)c(SCC)c1
InChIInChI=1S/C19H19F3N4O2S/c1-4-6-28-18(27)11-7-14(29-5-2)15(23-9-11)17-25-13-8-12(19(20,21)22)10-24-16(13)26(17)3/h7-10H,4-6H2,1-3H3
InChIKeyNAJRJBWSMZZIFJ-UHFFFAOYSA-N
MW424.45 g/mol
LogP4.73
Rot. Bonds6

About propyl 5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyridine-3-carboxylate

propyl 5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyridine-3-carboxylate (PubChem CID 144680993) has the molecular formula C19H19F3N4O2S and a molecular weight of 424.45 g/mol. Its IUPAC name is propyl 5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namepropyl 5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyridine-3-carboxylate
PubChem CID144680993
Molecular FormulaC19H19F3N4O2S
Molecular Weight424.45 g/mol
Exact Mass424.12
IUPAC Namepropyl 5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyridine-3-carboxylate
SMILESCCCOC(=O)c1cnc(-c2nc3cc(C(F)(F)F)cnc3n2C)c(SCC)c1
InChIInChI=1S/C19H19F3N4O2S/c1-4-6-28-18(27)11-7-14(29-5-2)15(23-9-11)17-25-13-8-12(19(20,21)22)10-24-16(13)26(17)3/h7-10H,4-6H2,1-3H3
InChIKeyNAJRJBWSMZZIFJ-UHFFFAOYSA-N
XLogP4.73
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propyl 5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyridine-3-carboxylate?
The IUPAC name of propyl 5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyridine-3-carboxylate (CID 144680993) is propyl 5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyridine-3-carboxylate.
What is the SMILES notation for propyl 5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyridine-3-carboxylate?
The canonical SMILES for propyl 5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyridine-3-carboxylate is CCCOC(=O)c1cnc(-c2nc3cc(C(F)(F)F)cnc3n2C)c(SCC)c1.
What is the InChIKey of propyl 5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyridine-3-carboxylate?
The InChIKey is NAJRJBWSMZZIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4O2S/c1-4-6-28-18(27)11-7-14(29-5-2)15(23-9-11)17-25-13-8-12(19(20,21)22)10-24-16(13)26(17)3/h7-10H,4-6H2,1-3H3.
What are the key properties of propyl 5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyridine-3-carboxylate?
propyl 5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyridine-3-carboxylate has a molecular weight of 424.45 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyridine-3-carboxylate is sourced from PubChem (CID 144680993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).