3-methyl-2-[3-methylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridine

C16H10F8N4O2S — CID 90324102

IUPAC3-methyl-2-[3-methylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridine
SMILESCn1c(-c2ncc(C(F)(F)F)cc2S(C)(=O)=O)nc2cc(C(F)(F)C(F)(F)F)cnc21
InChIInChI=1S/C16H10F8N4O2S/c1-28-12-9(3-7(5-26-12)14(17,18)16(22,23)24)27-13(28)11-10(31(2,29)30)4-8(6-25-11)15(19,20)21/h3-6H,1-2H3
InChIKeyQCQYZYUPXJQXKC-UHFFFAOYSA-N
MW474.33 g/mol
LogP4.11
Rot. Bonds3

About 3-methyl-2-[3-methylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridine

3-methyl-2-[3-methylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridine (PubChem CID 90324102) has the molecular formula C16H10F8N4O2S and a molecular weight of 474.33 g/mol. Its IUPAC name is 3-methyl-2-[3-methylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name3-methyl-2-[3-methylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridine
PubChem CID90324102
Molecular FormulaC16H10F8N4O2S
Molecular Weight474.33 g/mol
Exact Mass474.04
IUPAC Name3-methyl-2-[3-methylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridine
SMILESCn1c(-c2ncc(C(F)(F)F)cc2S(C)(=O)=O)nc2cc(C(F)(F)C(F)(F)F)cnc21
InChIInChI=1S/C16H10F8N4O2S/c1-28-12-9(3-7(5-26-12)14(17,18)16(22,23)24)27-13(28)11-10(31(2,29)30)4-8(6-25-11)15(19,20)21/h3-6H,1-2H3
InChIKeyQCQYZYUPXJQXKC-UHFFFAOYSA-N
XLogP4.11
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.33
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-(1,1-difluoroethyl)-3-methyl-2-[3-methylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]imidazo[4,5-b]pyridine
CID 118581459
2-[3-ethylsulfonyl-5-(trimethoxymethyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 118570981
2-[3-[2-(1,3-dioxolan-2-yl)ethylsulfonyl]-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 146541035
3-[ethyl-[2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-5-(trifluoromethyl)-3-pyridinyl]-oxo-λ6-sulfanylidene]-1,1-dimethylurea
CID 118086396
5-chloro-2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3,6-dimethylimidazo[4,5-b]pyridine
CID 118581452
3-methyl-2-[3-(oxolan-3-ylmethylsulfonyl)-5-(trifluoromethyl)-2-pyridinyl]-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 152596947
2-methyl-2-[5-methyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]propanenitrile
CID 171789668
2-(3,6-dimethyl-2-pyridinyl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 149142899
2-[3-ethylsulfonyl-5-(1,2,4-triazol-1-yl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 134521194
N-[(E)-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]methylideneamino]ethanamine
CID 172922026
2-(5-chloro-3-ethylsulfonyl-2-pyridinyl)-6-(1,1-difluoroethyl)-3-methylimidazo[4,5-b]pyridine
CID 118581455
2-[5-(5-cyclopropyl-2-pyridinyl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridine
CID 168853998

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[3-methylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridine?
The IUPAC name of 3-methyl-2-[3-methylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridine (CID 90324102) is 3-methyl-2-[3-methylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridine.
What is the SMILES notation for 3-methyl-2-[3-methylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridine?
The canonical SMILES for 3-methyl-2-[3-methylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridine is Cn1c(-c2ncc(C(F)(F)F)cc2S(C)(=O)=O)nc2cc(C(F)(F)C(F)(F)F)cnc21.
What is the InChIKey of 3-methyl-2-[3-methylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridine?
The InChIKey is QCQYZYUPXJQXKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F8N4O2S/c1-28-12-9(3-7(5-26-12)14(17,18)16(22,23)24)27-13(28)11-10(31(2,29)30)4-8(6-25-11)15(19,20)21/h3-6H,1-2H3.
What are the key properties of 3-methyl-2-[3-methylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridine?
3-methyl-2-[3-methylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridine has a molecular weight of 474.33 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[3-methylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridine is sourced from PubChem (CID 90324102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).