2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one

C21H13F5N4O5S — CID 155685657

IUPAC2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCCS(=O)(=O)c1cc(-c2ccc3c(c2)OC(F)(F)O3)cnc1-n1nc2ccc(C(F)(F)F)cn2c1=O
InChIInChI=1S/C21H13F5N4O5S/c1-2-36(32,33)16-8-12(11-3-5-14-15(7-11)35-21(25,26)34-14)9-27-18(16)30-19(31)29-10-13(20(22,23)24)4-6-17(29)28-30/h3-10H,2H2,1H3
InChIKeyNCNPMTROHYFNLN-UHFFFAOYSA-N
MW528.42 g/mol
LogP3.68
Rot. Bonds4

About 2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one

2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 155685657) has the molecular formula C21H13F5N4O5S and a molecular weight of 528.42 g/mol. Its IUPAC name is 2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID155685657
Molecular FormulaC21H13F5N4O5S
Molecular Weight528.42 g/mol
Exact Mass528.05
IUPAC Name2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCCS(=O)(=O)c1cc(-c2ccc3c(c2)OC(F)(F)O3)cnc1-n1nc2ccc(C(F)(F)F)cn2c1=O
InChIInChI=1S/C21H13F5N4O5S/c1-2-36(32,33)16-8-12(11-3-5-14-15(7-11)35-21(25,26)34-14)9-27-18(16)30-19(31)29-10-13(20(22,23)24)4-6-17(29)28-30/h3-10H,2H2,1H3
InChIKeyNCNPMTROHYFNLN-UHFFFAOYSA-N
XLogP3.68
TPSA104.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.42
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 155685657) is 2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one is CCS(=O)(=O)c1cc(-c2ccc3c(c2)OC(F)(F)O3)cnc1-n1nc2ccc(C(F)(F)F)cn2c1=O.
What is the InChIKey of 2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is NCNPMTROHYFNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F5N4O5S/c1-2-36(32,33)16-8-12(11-3-5-14-15(7-11)35-21(25,26)34-14)9-27-18(16)30-19(31)29-10-13(20(22,23)24)4-6-17(29)28-30/h3-10H,2H2,1H3.
What are the key properties of 2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one?
2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 528.42 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-ethylsulfonyl-2-pyridinyl]-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 155685657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).