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

C17H15F3N4O2S — CID 144680989

IUPACmethyl 5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyridine-3-carboxylate
SMILESCCSc1cc(C(=O)OC)cnc1-c1nc2cc(C(F)(F)F)cnc2n1C
InChIInChI=1S/C17H15F3N4O2S/c1-4-27-12-5-9(16(25)26-3)7-21-13(12)15-23-11-6-10(17(18,19)20)8-22-14(11)24(15)2/h5-8H,4H2,1-3H3
InChIKeyQDDONRKKNVXJKN-UHFFFAOYSA-N
MW396.39 g/mol
LogP3.95
Rot. Bonds4

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

methyl 5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyridine-3-carboxylate (PubChem CID 144680989) has the molecular formula C17H15F3N4O2S and a molecular weight of 396.39 g/mol. Its IUPAC name is methyl 5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyridine-3-carboxylate
PubChem CID144680989
Molecular FormulaC17H15F3N4O2S
Molecular Weight396.39 g/mol
Exact Mass396.09
IUPAC Namemethyl 5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyridine-3-carboxylate
SMILESCCSc1cc(C(=O)OC)cnc1-c1nc2cc(C(F)(F)F)cnc2n1C
InChIInChI=1S/C17H15F3N4O2S/c1-4-27-12-5-9(16(25)26-3)7-21-13(12)15-23-11-6-10(17(18,19)20)8-22-14(11)24(15)2/h5-8H,4H2,1-3H3
InChIKeyQDDONRKKNVXJKN-UHFFFAOYSA-N
XLogP3.95
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyridine-3-carboxylate (CID 144680989) is methyl 5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyridine-3-carboxylate is CCSc1cc(C(=O)OC)cnc1-c1nc2cc(C(F)(F)F)cnc2n1C.
What is the InChIKey of methyl 5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyridine-3-carboxylate?
The InChIKey is QDDONRKKNVXJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O2S/c1-4-27-12-5-9(16(25)26-3)7-21-13(12)15-23-11-6-10(17(18,19)20)8-22-14(11)24(15)2/h5-8H,4H2,1-3H3.
What are the key properties of methyl 5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyridine-3-carboxylate?
methyl 5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyridine-3-carboxylate has a molecular weight of 396.39 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyridine-3-carboxylate is sourced from PubChem (CID 144680989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).