2-[3-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]phenyl]-1,3,4-oxadiazole

C23H17F3N6O3S — CID 129193249

IUPAC2-[3-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]phenyl]-1,3,4-oxadiazole
SMILESCCS(=O)(=O)c1cc(-c2cccc(-c3nnco3)c2)cnc1-c1nc2cc(C(F)(F)F)ncc2n1C
InChIInChI=1S/C23H17F3N6O3S/c1-3-36(33,34)18-8-15(13-5-4-6-14(7-13)22-31-29-12-35-22)10-28-20(18)21-30-16-9-19(23(24,25)26)27-11-17(16)32(21)2/h4-12H,3H2,1-2H3
InChIKeyCHIUOBWRFHWVOB-UHFFFAOYSA-N
MW514.49 g/mol
LogP4.56
Rot. Bonds5

About 2-[3-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]phenyl]-1,3,4-oxadiazole

2-[3-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]phenyl]-1,3,4-oxadiazole (PubChem CID 129193249) has the molecular formula C23H17F3N6O3S and a molecular weight of 514.49 g/mol. Its IUPAC name is 2-[3-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]phenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[3-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]phenyl]-1,3,4-oxadiazole
PubChem CID129193249
Molecular FormulaC23H17F3N6O3S
Molecular Weight514.49 g/mol
Exact Mass514.10
IUPAC Name2-[3-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]phenyl]-1,3,4-oxadiazole
SMILESCCS(=O)(=O)c1cc(-c2cccc(-c3nnco3)c2)cnc1-c1nc2cc(C(F)(F)F)ncc2n1C
InChIInChI=1S/C23H17F3N6O3S/c1-3-36(33,34)18-8-15(13-5-4-6-14(7-13)22-31-29-12-35-22)10-28-20(18)21-30-16-9-19(23(24,25)26)27-11-17(16)32(21)2/h4-12H,3H2,1-2H3
InChIKeyCHIUOBWRFHWVOB-UHFFFAOYSA-N
XLogP4.56
TPSA116.66 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.49
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]phenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[3-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]phenyl]-1,3,4-oxadiazole (CID 129193249) is 2-[3-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]phenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[3-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]phenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[3-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]phenyl]-1,3,4-oxadiazole is CCS(=O)(=O)c1cc(-c2cccc(-c3nnco3)c2)cnc1-c1nc2cc(C(F)(F)F)ncc2n1C.
What is the InChIKey of 2-[3-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]phenyl]-1,3,4-oxadiazole?
The InChIKey is CHIUOBWRFHWVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N6O3S/c1-3-36(33,34)18-8-15(13-5-4-6-14(7-13)22-31-29-12-35-22)10-28-20(18)21-30-16-9-19(23(24,25)26)27-11-17(16)32(21)2/h4-12H,3H2,1-2H3.
What are the key properties of 2-[3-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]phenyl]-1,3,4-oxadiazole?
2-[3-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]phenyl]-1,3,4-oxadiazole has a molecular weight of 514.49 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-pyridinyl]phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 129193249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).