2-(3-ethylsulfonyl-2-pyridinyl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine;2-(3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethylsulfonyl)-1,3-benzoxazole

C30H24F6N6O7S3 — CID 137366985

IUPAC2-(3-ethylsulfonyl-2-pyridinyl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine;2-(3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethylsulfonyl)-1,3-benzoxazole
SMILESCCS(=O)(=O)c1cccnc1-c1nc2cc(C(F)(F)F)cnc2n1C.CCS(=O)(=O)c1cccnc1-c1nc2cc(S(=O)(=O)C(F)(F)F)ccc2o1
InChIInChI=1S/C15H13F3N4O2S.C15H11F3N2O5S2/c1-3-25(23,24)11-5-4-6-19-12(11)14-21-10-7-9(15(16,17)18)8-20-13(10)22(14)2;1-2-26(21,22)12-4-3-7-19-13(12)14-20-10-8-9(5-6-11(10)25-14)27(23,24)15(16,17)18/h4-8H,3H2,1-2H3;3-8H,2H2,1H3
InChIKeyGHAYDPDQXHTAAX-UHFFFAOYSA-N
MW790.75 g/mol
LogP5.82
Rot. Bonds7

About 2-(3-ethylsulfonyl-2-pyridinyl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine;2-(3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethylsulfonyl)-1,3-benzoxazole

2-(3-ethylsulfonyl-2-pyridinyl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine;2-(3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethylsulfonyl)-1,3-benzoxazole (PubChem CID 137366985) has the molecular formula C30H24F6N6O7S3 and a molecular weight of 790.75 g/mol. Its IUPAC name is 2-(3-ethylsulfonyl-2-pyridinyl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine;2-(3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethylsulfonyl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(3-ethylsulfonyl-2-pyridinyl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine;2-(3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethylsulfonyl)-1,3-benzoxazole
PubChem CID137366985
Molecular FormulaC30H24F6N6O7S3
Molecular Weight790.75 g/mol
Exact Mass790.08
IUPAC Name2-(3-ethylsulfonyl-2-pyridinyl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine;2-(3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethylsulfonyl)-1,3-benzoxazole
SMILESCCS(=O)(=O)c1cccnc1-c1nc2cc(C(F)(F)F)cnc2n1C.CCS(=O)(=O)c1cccnc1-c1nc2cc(S(=O)(=O)C(F)(F)F)ccc2o1
InChIInChI=1S/C15H13F3N4O2S.C15H11F3N2O5S2/c1-3-25(23,24)11-5-4-6-19-12(11)14-21-10-7-9(15(16,17)18)8-20-13(10)22(14)2;1-2-26(21,22)12-4-3-7-19-13(12)14-20-10-8-9(5-6-11(10)25-14)27(23,24)15(16,17)18/h4-8H,3H2,1-2H3;3-8H,2H2,1H3
InChIKeyGHAYDPDQXHTAAX-UHFFFAOYSA-N
XLogP5.82
TPSA184.94 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500790.75
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze 2-(3-ethylsulfonyl-2-pyridinyl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine;2-(3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethylsulfonyl)-1,3-benzoxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylsulfonyl-2-pyridinyl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine;2-(3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethylsulfonyl)-1,3-benzoxazole?
The IUPAC name of 2-(3-ethylsulfonyl-2-pyridinyl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine;2-(3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethylsulfonyl)-1,3-benzoxazole (CID 137366985) is 2-(3-ethylsulfonyl-2-pyridinyl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine;2-(3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethylsulfonyl)-1,3-benzoxazole.
What is the SMILES notation for 2-(3-ethylsulfonyl-2-pyridinyl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine;2-(3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethylsulfonyl)-1,3-benzoxazole?
The canonical SMILES for 2-(3-ethylsulfonyl-2-pyridinyl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine;2-(3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethylsulfonyl)-1,3-benzoxazole is CCS(=O)(=O)c1cccnc1-c1nc2cc(C(F)(F)F)cnc2n1C.CCS(=O)(=O)c1cccnc1-c1nc2cc(S(=O)(=O)C(F)(F)F)ccc2o1.
What is the InChIKey of 2-(3-ethylsulfonyl-2-pyridinyl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine;2-(3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethylsulfonyl)-1,3-benzoxazole?
The InChIKey is GHAYDPDQXHTAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N4O2S.C15H11F3N2O5S2/c1-3-25(23,24)11-5-4-6-19-12(11)14-21-10-7-9(15(16,17)18)8-20-13(10)22(14)2;1-2-26(21,22)12-4-3-7-19-13(12)14-20-10-8-9(5-6-11(10)25-14)27(23,24)15(16,17)18/h4-8H,3H2,1-2H3;3-8H,2H2,1H3.
What are the key properties of 2-(3-ethylsulfonyl-2-pyridinyl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine;2-(3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethylsulfonyl)-1,3-benzoxazole?
2-(3-ethylsulfonyl-2-pyridinyl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine;2-(3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethylsulfonyl)-1,3-benzoxazole has a molecular weight of 790.75 g/mol, XLogP of 5.82, 7 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylsulfonyl-2-pyridinyl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine;2-(3-ethylsulfonyl-2-pyridinyl)-5-(trifluoromethylsulfonyl)-1,3-benzoxazole is sourced from PubChem (CID 137366985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).