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

C17H14F3N3O2S2 — CID 122462375

IUPAC2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridine
SMILESCCS(=O)(=O)c1cc(C2CC2)cnc1-c1nc2cc(C(F)(F)F)cnc2s1
InChIInChI=1S/C17H14F3N3O2S2/c1-2-27(24,25)13-5-10(9-3-4-9)7-21-14(13)16-23-12-6-11(17(18,19)20)8-22-15(12)26-16/h5-9H,2-4H2,1H3
InChIKeyZKPYIMGGEOMZNA-UHFFFAOYSA-N
MW413.45 g/mol
LogP4.44
Rot. Bonds4

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

2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridine (PubChem CID 122462375) has the molecular formula C17H14F3N3O2S2 and a molecular weight of 413.45 g/mol. Its IUPAC name is 2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridine.

Molecular Properties

Compound Name2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridine
PubChem CID122462375
Molecular FormulaC17H14F3N3O2S2
Molecular Weight413.45 g/mol
Exact Mass413.05
IUPAC Name2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridine
SMILESCCS(=O)(=O)c1cc(C2CC2)cnc1-c1nc2cc(C(F)(F)F)cnc2s1
InChIInChI=1S/C17H14F3N3O2S2/c1-2-27(24,25)13-5-10(9-3-4-9)7-21-14(13)16-23-12-6-11(17(18,19)20)8-22-15(12)26-16/h5-9H,2-4H2,1H3
InChIKeyZKPYIMGGEOMZNA-UHFFFAOYSA-N
XLogP4.44
TPSA72.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.45
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridine?
The IUPAC name of 2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridine (CID 122462375) is 2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridine.
What is the SMILES notation for 2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridine?
The canonical SMILES for 2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridine is CCS(=O)(=O)c1cc(C2CC2)cnc1-c1nc2cc(C(F)(F)F)cnc2s1.
What is the InChIKey of 2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridine?
The InChIKey is ZKPYIMGGEOMZNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O2S2/c1-2-27(24,25)13-5-10(9-3-4-9)7-21-14(13)16-23-12-6-11(17(18,19)20)8-22-15(12)26-16/h5-9H,2-4H2,1H3.
What are the key properties of 2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridine?
2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridine has a molecular weight of 413.45 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridine is sourced from PubChem (CID 122462375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).