2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-6-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridine

C17H14F6N4O2S — CID 121366647

IUPAC2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-6-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridine
SMILESCCS(=O)(=O)c1cc(C(F)(F)F)cnc1-c1nc2cc(C)cnc2n1CC(F)(F)F
InChIInChI=1S/C17H14F6N4O2S/c1-3-30(28,29)12-5-10(17(21,22)23)7-24-13(12)15-26-11-4-9(2)6-25-14(11)27(15)8-16(18,19)20/h4-7H,3,8H2,1-2H3
InChIKeyXRTDEKVKNPAZQL-UHFFFAOYSA-N
MW452.38 g/mol
LogP4.18
Rot. Bonds4

About 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-6-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridine

2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-6-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridine (PubChem CID 121366647) has the molecular formula C17H14F6N4O2S and a molecular weight of 452.38 g/mol. Its IUPAC name is 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-6-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-6-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridine
PubChem CID121366647
Molecular FormulaC17H14F6N4O2S
Molecular Weight452.38 g/mol
Exact Mass452.07
IUPAC Name2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-6-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridine
SMILESCCS(=O)(=O)c1cc(C(F)(F)F)cnc1-c1nc2cc(C)cnc2n1CC(F)(F)F
InChIInChI=1S/C17H14F6N4O2S/c1-3-30(28,29)12-5-10(17(21,22)23)7-24-13(12)15-26-11-4-9(2)6-25-14(11)27(15)8-16(18,19)20/h4-7H,3,8H2,1-2H3
InChIKeyXRTDEKVKNPAZQL-UHFFFAOYSA-N
XLogP4.18
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.38
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-6-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridine?
The IUPAC name of 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-6-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridine (CID 121366647) is 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-6-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridine.
What is the SMILES notation for 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-6-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridine?
The canonical SMILES for 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-6-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridine is CCS(=O)(=O)c1cc(C(F)(F)F)cnc1-c1nc2cc(C)cnc2n1CC(F)(F)F.
What is the InChIKey of 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-6-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridine?
The InChIKey is XRTDEKVKNPAZQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F6N4O2S/c1-3-30(28,29)12-5-10(17(21,22)23)7-24-13(12)15-26-11-4-9(2)6-25-14(11)27(15)8-16(18,19)20/h4-7H,3,8H2,1-2H3.
What are the key properties of 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-6-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridine?
2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-6-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridine has a molecular weight of 452.38 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-6-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridine is sourced from PubChem (CID 121366647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).