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

C15H12F3N3O5S2 — CID 118490947

IUPAC2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-6-methylsulfonyl-[1,3]oxazolo[5,4-b]pyridine
SMILESCCS(=O)(=O)c1cc(C(F)(F)F)cnc1-c1nc2cc(S(C)(=O)=O)cnc2o1
InChIInChI=1S/C15H12F3N3O5S2/c1-3-28(24,25)11-4-8(15(16,17)18)6-19-12(11)14-21-10-5-9(27(2,22)23)7-20-13(10)26-14/h4-7H,3H2,1-2H3
InChIKeyQZZALPYUCTZKSZ-UHFFFAOYSA-N
MW435.41 g/mol
LogP2.50
Rot. Bonds4

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

2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-6-methylsulfonyl-[1,3]oxazolo[5,4-b]pyridine (PubChem CID 118490947) has the molecular formula C15H12F3N3O5S2 and a molecular weight of 435.41 g/mol. Its IUPAC name is 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-6-methylsulfonyl-[1,3]oxazolo[5,4-b]pyridine.

Molecular Properties

Compound Name2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-6-methylsulfonyl-[1,3]oxazolo[5,4-b]pyridine
PubChem CID118490947
Molecular FormulaC15H12F3N3O5S2
Molecular Weight435.41 g/mol
Exact Mass435.02
IUPAC Name2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-6-methylsulfonyl-[1,3]oxazolo[5,4-b]pyridine
SMILESCCS(=O)(=O)c1cc(C(F)(F)F)cnc1-c1nc2cc(S(C)(=O)=O)cnc2o1
InChIInChI=1S/C15H12F3N3O5S2/c1-3-28(24,25)11-4-8(15(16,17)18)6-19-12(11)14-21-10-5-9(27(2,22)23)7-20-13(10)26-14/h4-7H,3H2,1-2H3
InChIKeyQZZALPYUCTZKSZ-UHFFFAOYSA-N
XLogP2.50
TPSA120.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.41
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-6-methylsulfonyl-[1,3]oxazolo[5,4-b]pyridine?
The IUPAC name of 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-6-methylsulfonyl-[1,3]oxazolo[5,4-b]pyridine (CID 118490947) is 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-6-methylsulfonyl-[1,3]oxazolo[5,4-b]pyridine.
What is the SMILES notation for 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-6-methylsulfonyl-[1,3]oxazolo[5,4-b]pyridine?
The canonical SMILES for 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-6-methylsulfonyl-[1,3]oxazolo[5,4-b]pyridine is CCS(=O)(=O)c1cc(C(F)(F)F)cnc1-c1nc2cc(S(C)(=O)=O)cnc2o1.
What is the InChIKey of 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-6-methylsulfonyl-[1,3]oxazolo[5,4-b]pyridine?
The InChIKey is QZZALPYUCTZKSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3N3O5S2/c1-3-28(24,25)11-4-8(15(16,17)18)6-19-12(11)14-21-10-5-9(27(2,22)23)7-20-13(10)26-14/h4-7H,3H2,1-2H3.
What are the key properties of 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-6-methylsulfonyl-[1,3]oxazolo[5,4-b]pyridine?
2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-6-methylsulfonyl-[1,3]oxazolo[5,4-b]pyridine has a molecular weight of 435.41 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-6-methylsulfonyl-[1,3]oxazolo[5,4-b]pyridine is sourced from PubChem (CID 118490947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).