2-[5-(2-methoxyethylsulfanyl)-2,3-dihydropyridin-4-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine

C16H17F3N4OS — CID 90881955

IUPAC2-[5-(2-methoxyethylsulfanyl)-2,3-dihydropyridin-4-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
SMILESCOCCSC1=C(c2nc3cc(C(F)(F)F)cnc3n2C)CCN=C1
InChIInChI=1S/C16H17F3N4OS/c1-23-14(11-3-4-20-9-13(11)25-6-5-24-2)22-12-7-10(16(17,18)19)8-21-15(12)23/h7-9H,3-6H2,1-2H3
InChIKeyFUDHXHVUJUODTJ-UHFFFAOYSA-N
MW370.40 g/mol
LogP3.55
Rot. Bonds5

About 2-[5-(2-methoxyethylsulfanyl)-2,3-dihydropyridin-4-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine

2-[5-(2-methoxyethylsulfanyl)-2,3-dihydropyridin-4-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine (PubChem CID 90881955) has the molecular formula C16H17F3N4OS and a molecular weight of 370.40 g/mol. Its IUPAC name is 2-[5-(2-methoxyethylsulfanyl)-2,3-dihydropyridin-4-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name2-[5-(2-methoxyethylsulfanyl)-2,3-dihydropyridin-4-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
PubChem CID90881955
Molecular FormulaC16H17F3N4OS
Molecular Weight370.40 g/mol
Exact Mass370.11
IUPAC Name2-[5-(2-methoxyethylsulfanyl)-2,3-dihydropyridin-4-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
SMILESCOCCSC1=C(c2nc3cc(C(F)(F)F)cnc3n2C)CCN=C1
InChIInChI=1S/C16H17F3N4OS/c1-23-14(11-3-4-20-9-13(11)25-6-5-24-2)22-12-7-10(16(17,18)19)8-21-15(12)23/h7-9H,3-6H2,1-2H3
InChIKeyFUDHXHVUJUODTJ-UHFFFAOYSA-N
XLogP3.55
TPSA52.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-methoxyethylsulfanyl)-2,3-dihydropyridin-4-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine?
The IUPAC name of 2-[5-(2-methoxyethylsulfanyl)-2,3-dihydropyridin-4-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine (CID 90881955) is 2-[5-(2-methoxyethylsulfanyl)-2,3-dihydropyridin-4-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine.
What is the SMILES notation for 2-[5-(2-methoxyethylsulfanyl)-2,3-dihydropyridin-4-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine?
The canonical SMILES for 2-[5-(2-methoxyethylsulfanyl)-2,3-dihydropyridin-4-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine is COCCSC1=C(c2nc3cc(C(F)(F)F)cnc3n2C)CCN=C1.
What is the InChIKey of 2-[5-(2-methoxyethylsulfanyl)-2,3-dihydropyridin-4-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine?
The InChIKey is FUDHXHVUJUODTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4OS/c1-23-14(11-3-4-20-9-13(11)25-6-5-24-2)22-12-7-10(16(17,18)19)8-21-15(12)23/h7-9H,3-6H2,1-2H3.
What are the key properties of 2-[5-(2-methoxyethylsulfanyl)-2,3-dihydropyridin-4-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine?
2-[5-(2-methoxyethylsulfanyl)-2,3-dihydropyridin-4-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine has a molecular weight of 370.40 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-methoxyethylsulfanyl)-2,3-dihydropyridin-4-yl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine is sourced from PubChem (CID 90881955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).