2-(2,2-dimethylpropyl)-6-ethylsulfonyl-3-[2-(trifluoromethoxy)ethyl]imidazo[4,5-b]pyridine

C16H22F3N3O3S — CID 11574714

IUPAC2-(2,2-dimethylpropyl)-6-ethylsulfonyl-3-[2-(trifluoromethoxy)ethyl]imidazo[4,5-b]pyridine
SMILESCCS(=O)(=O)c1cnc2c(c1)nc(CC(C)(C)C)n2CCOC(F)(F)F
InChIInChI=1S/C16H22F3N3O3S/c1-5-26(23,24)11-8-12-14(20-10-11)22(6-7-25-16(17,18)19)13(21-12)9-15(2,3)4/h8,10H,5-7,9H2,1-4H3
InChIKeyPULUCWGTNASYGC-UHFFFAOYSA-N
MW393.43 g/mol
LogP3.35
Rot. Bonds6

About 2-(2,2-dimethylpropyl)-6-ethylsulfonyl-3-[2-(trifluoromethoxy)ethyl]imidazo[4,5-b]pyridine

2-(2,2-dimethylpropyl)-6-ethylsulfonyl-3-[2-(trifluoromethoxy)ethyl]imidazo[4,5-b]pyridine (PubChem CID 11574714) has the molecular formula C16H22F3N3O3S and a molecular weight of 393.43 g/mol. Its IUPAC name is 2-(2,2-dimethylpropyl)-6-ethylsulfonyl-3-[2-(trifluoromethoxy)ethyl]imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name2-(2,2-dimethylpropyl)-6-ethylsulfonyl-3-[2-(trifluoromethoxy)ethyl]imidazo[4,5-b]pyridine
PubChem CID11574714
Molecular FormulaC16H22F3N3O3S
Molecular Weight393.43 g/mol
Exact Mass393.13
IUPAC Name2-(2,2-dimethylpropyl)-6-ethylsulfonyl-3-[2-(trifluoromethoxy)ethyl]imidazo[4,5-b]pyridine
SMILESCCS(=O)(=O)c1cnc2c(c1)nc(CC(C)(C)C)n2CCOC(F)(F)F
InChIInChI=1S/C16H22F3N3O3S/c1-5-26(23,24)11-8-12-14(20-10-11)22(6-7-25-16(17,18)19)13(21-12)9-15(2,3)4/h8,10H,5-7,9H2,1-4H3
InChIKeyPULUCWGTNASYGC-UHFFFAOYSA-N
XLogP3.35
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropyl)-6-ethylsulfonyl-3-[2-(trifluoromethoxy)ethyl]imidazo[4,5-b]pyridine?
The IUPAC name of 2-(2,2-dimethylpropyl)-6-ethylsulfonyl-3-[2-(trifluoromethoxy)ethyl]imidazo[4,5-b]pyridine (CID 11574714) is 2-(2,2-dimethylpropyl)-6-ethylsulfonyl-3-[2-(trifluoromethoxy)ethyl]imidazo[4,5-b]pyridine.
What is the SMILES notation for 2-(2,2-dimethylpropyl)-6-ethylsulfonyl-3-[2-(trifluoromethoxy)ethyl]imidazo[4,5-b]pyridine?
The canonical SMILES for 2-(2,2-dimethylpropyl)-6-ethylsulfonyl-3-[2-(trifluoromethoxy)ethyl]imidazo[4,5-b]pyridine is CCS(=O)(=O)c1cnc2c(c1)nc(CC(C)(C)C)n2CCOC(F)(F)F.
What is the InChIKey of 2-(2,2-dimethylpropyl)-6-ethylsulfonyl-3-[2-(trifluoromethoxy)ethyl]imidazo[4,5-b]pyridine?
The InChIKey is PULUCWGTNASYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3O3S/c1-5-26(23,24)11-8-12-14(20-10-11)22(6-7-25-16(17,18)19)13(21-12)9-15(2,3)4/h8,10H,5-7,9H2,1-4H3.
What are the key properties of 2-(2,2-dimethylpropyl)-6-ethylsulfonyl-3-[2-(trifluoromethoxy)ethyl]imidazo[4,5-b]pyridine?
2-(2,2-dimethylpropyl)-6-ethylsulfonyl-3-[2-(trifluoromethoxy)ethyl]imidazo[4,5-b]pyridine has a molecular weight of 393.43 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropyl)-6-ethylsulfonyl-3-[2-(trifluoromethoxy)ethyl]imidazo[4,5-b]pyridine is sourced from PubChem (CID 11574714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).