6-bromo-2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-[1,3]oxazolo[5,4-b]pyridine

C14H9BrF3N3O3S — CID 137378448

IUPAC6-bromo-2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-[1,3]oxazolo[5,4-b]pyridine
SMILESCCS(=O)(=O)c1cc(C(F)(F)F)cnc1-c1nc2cc(Br)cnc2o1
InChIInChI=1S/C14H9BrF3N3O3S/c1-2-25(22,23)10-3-7(14(16,17)18)5-19-11(10)13-21-9-4-8(15)6-20-12(9)24-13/h3-6H,2H2,1H3
InChIKeyKDQKBNOUXQLUIL-UHFFFAOYSA-N
MW436.21 g/mol
LogP3.86
Rot. Bonds3

About 6-bromo-2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-[1,3]oxazolo[5,4-b]pyridine

6-bromo-2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-[1,3]oxazolo[5,4-b]pyridine (PubChem CID 137378448) has the molecular formula C14H9BrF3N3O3S and a molecular weight of 436.21 g/mol. Its IUPAC name is 6-bromo-2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-[1,3]oxazolo[5,4-b]pyridine.

Molecular Properties

Compound Name6-bromo-2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-[1,3]oxazolo[5,4-b]pyridine
PubChem CID137378448
Molecular FormulaC14H9BrF3N3O3S
Molecular Weight436.21 g/mol
Exact Mass434.95
IUPAC Name6-bromo-2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-[1,3]oxazolo[5,4-b]pyridine
SMILESCCS(=O)(=O)c1cc(C(F)(F)F)cnc1-c1nc2cc(Br)cnc2o1
InChIInChI=1S/C14H9BrF3N3O3S/c1-2-25(22,23)10-3-7(14(16,17)18)5-19-11(10)13-21-9-4-8(15)6-20-12(9)24-13/h3-6H,2H2,1H3
InChIKeyKDQKBNOUXQLUIL-UHFFFAOYSA-N
XLogP3.86
TPSA85.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.21
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-[1,3]oxazolo[5,4-b]pyridine?
The IUPAC name of 6-bromo-2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-[1,3]oxazolo[5,4-b]pyridine (CID 137378448) is 6-bromo-2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-[1,3]oxazolo[5,4-b]pyridine.
What is the SMILES notation for 6-bromo-2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-[1,3]oxazolo[5,4-b]pyridine?
The canonical SMILES for 6-bromo-2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-[1,3]oxazolo[5,4-b]pyridine is CCS(=O)(=O)c1cc(C(F)(F)F)cnc1-c1nc2cc(Br)cnc2o1.
What is the InChIKey of 6-bromo-2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-[1,3]oxazolo[5,4-b]pyridine?
The InChIKey is KDQKBNOUXQLUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrF3N3O3S/c1-2-25(22,23)10-3-7(14(16,17)18)5-19-11(10)13-21-9-4-8(15)6-20-12(9)24-13/h3-6H,2H2,1H3.
What are the key properties of 6-bromo-2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-[1,3]oxazolo[5,4-b]pyridine?
6-bromo-2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-[1,3]oxazolo[5,4-b]pyridine has a molecular weight of 436.21 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-[1,3]oxazolo[5,4-b]pyridine is sourced from PubChem (CID 137378448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).