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

C16H12ClF3N4OS — CID 144680992

IUPAC5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyridine-3-carbonyl chloride
SMILESCCSc1cc(C(=O)Cl)cnc1-c1nc2cc(C(F)(F)F)cnc2n1C
InChIInChI=1S/C16H12ClF3N4OS/c1-3-26-11-4-8(13(17)25)6-21-12(11)15-23-10-5-9(16(18,19)20)7-22-14(10)24(15)2/h4-7H,3H2,1-2H3
InChIKeyHYDSJBYWLVEYDM-UHFFFAOYSA-N
MW400.81 g/mol
LogP4.54
Rot. Bonds4

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

5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyridine-3-carbonyl chloride (PubChem CID 144680992) has the molecular formula C16H12ClF3N4OS and a molecular weight of 400.81 g/mol. Its IUPAC name is 5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyridine-3-carbonyl chloride.

Molecular Properties

Compound Name5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyridine-3-carbonyl chloride
PubChem CID144680992
Molecular FormulaC16H12ClF3N4OS
Molecular Weight400.81 g/mol
Exact Mass400.04
IUPAC Name5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyridine-3-carbonyl chloride
SMILESCCSc1cc(C(=O)Cl)cnc1-c1nc2cc(C(F)(F)F)cnc2n1C
InChIInChI=1S/C16H12ClF3N4OS/c1-3-26-11-4-8(13(17)25)6-21-12(11)15-23-10-5-9(16(18,19)20)7-22-14(10)24(15)2/h4-7H,3H2,1-2H3
InChIKeyHYDSJBYWLVEYDM-UHFFFAOYSA-N
XLogP4.54
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.81
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyridine-3-carbonyl chloride?
The IUPAC name of 5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyridine-3-carbonyl chloride (CID 144680992) is 5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyridine-3-carbonyl chloride.
What is the SMILES notation for 5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyridine-3-carbonyl chloride?
The canonical SMILES for 5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyridine-3-carbonyl chloride is CCSc1cc(C(=O)Cl)cnc1-c1nc2cc(C(F)(F)F)cnc2n1C.
What is the InChIKey of 5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyridine-3-carbonyl chloride?
The InChIKey is HYDSJBYWLVEYDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3N4OS/c1-3-26-11-4-8(13(17)25)6-21-12(11)15-23-10-5-9(16(18,19)20)7-22-14(10)24(15)2/h4-7H,3H2,1-2H3.
What are the key properties of 5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyridine-3-carbonyl chloride?
5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyridine-3-carbonyl chloride has a molecular weight of 400.81 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyridine-3-carbonyl chloride is sourced from PubChem (CID 144680992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).