2-[3-ethylsulfonyl-5-(4-fluorophenyl)-2-pyridinyl]-6-(trifluoromethylsulfonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one

C20H14F4N4O5S2 — CID 155685694

IUPAC2-[3-ethylsulfonyl-5-(4-fluorophenyl)-2-pyridinyl]-6-(trifluoromethylsulfonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCCS(=O)(=O)c1cc(-c2ccc(F)cc2)cnc1-n1nc2ccc(S(=O)(=O)C(F)(F)F)cn2c1=O
InChIInChI=1S/C20H14F4N4O5S2/c1-2-34(30,31)16-9-13(12-3-5-14(21)6-4-12)10-25-18(16)28-19(29)27-11-15(7-8-17(27)26-28)35(32,33)20(22,23)24/h3-11H,2H2,1H3
InChIKeyMWPPMYQWJRGKGC-UHFFFAOYSA-N
MW530.48 g/mol
LogP2.77
Rot. Bonds5

About 2-[3-ethylsulfonyl-5-(4-fluorophenyl)-2-pyridinyl]-6-(trifluoromethylsulfonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one

2-[3-ethylsulfonyl-5-(4-fluorophenyl)-2-pyridinyl]-6-(trifluoromethylsulfonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 155685694) has the molecular formula C20H14F4N4O5S2 and a molecular weight of 530.48 g/mol. Its IUPAC name is 2-[3-ethylsulfonyl-5-(4-fluorophenyl)-2-pyridinyl]-6-(trifluoromethylsulfonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-[3-ethylsulfonyl-5-(4-fluorophenyl)-2-pyridinyl]-6-(trifluoromethylsulfonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID155685694
Molecular FormulaC20H14F4N4O5S2
Molecular Weight530.48 g/mol
Exact Mass530.03
IUPAC Name2-[3-ethylsulfonyl-5-(4-fluorophenyl)-2-pyridinyl]-6-(trifluoromethylsulfonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCCS(=O)(=O)c1cc(-c2ccc(F)cc2)cnc1-n1nc2ccc(S(=O)(=O)C(F)(F)F)cn2c1=O
InChIInChI=1S/C20H14F4N4O5S2/c1-2-34(30,31)16-9-13(12-3-5-14(21)6-4-12)10-25-18(16)28-19(29)27-11-15(7-8-17(27)26-28)35(32,33)20(22,23)24/h3-11H,2H2,1H3
InChIKeyMWPPMYQWJRGKGC-UHFFFAOYSA-N
XLogP2.77
TPSA120.47 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.48
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[3-ethylsulfonyl-5-(4-fluorophenyl)-2-pyridinyl]-6-(trifluoromethylsulfonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-[3-ethylsulfonyl-5-(4-fluorophenyl)-2-pyridinyl]-6-(trifluoromethylsulfonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 155685694) is 2-[3-ethylsulfonyl-5-(4-fluorophenyl)-2-pyridinyl]-6-(trifluoromethylsulfonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-[3-ethylsulfonyl-5-(4-fluorophenyl)-2-pyridinyl]-6-(trifluoromethylsulfonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-[3-ethylsulfonyl-5-(4-fluorophenyl)-2-pyridinyl]-6-(trifluoromethylsulfonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one is CCS(=O)(=O)c1cc(-c2ccc(F)cc2)cnc1-n1nc2ccc(S(=O)(=O)C(F)(F)F)cn2c1=O.
What is the InChIKey of 2-[3-ethylsulfonyl-5-(4-fluorophenyl)-2-pyridinyl]-6-(trifluoromethylsulfonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is MWPPMYQWJRGKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F4N4O5S2/c1-2-34(30,31)16-9-13(12-3-5-14(21)6-4-12)10-25-18(16)28-19(29)27-11-15(7-8-17(27)26-28)35(32,33)20(22,23)24/h3-11H,2H2,1H3.
What are the key properties of 2-[3-ethylsulfonyl-5-(4-fluorophenyl)-2-pyridinyl]-6-(trifluoromethylsulfonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-[3-ethylsulfonyl-5-(4-fluorophenyl)-2-pyridinyl]-6-(trifluoromethylsulfonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 530.48 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethylsulfonyl-5-(4-fluorophenyl)-2-pyridinyl]-6-(trifluoromethylsulfonyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 155685694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).