6-ethenyl-3-ethylsulfonyl-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]quinoline

C21H17F3N4O2S — CID 139388425

IUPAC6-ethenyl-3-ethylsulfonyl-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]quinoline
SMILESC=Cc1ccc2nc(-c3nc4cc(C(F)(F)F)cnc4n3C)c(S(=O)(=O)CC)cc2c1
InChIInChI=1S/C21H17F3N4O2S/c1-4-12-6-7-15-13(8-12)9-17(31(29,30)5-2)18(26-15)20-27-16-10-14(21(22,23)24)11-25-19(16)28(20)3/h4,6-11H,1,5H2,2-3H3
InChIKeyCNQKTRCSLNBTIK-UHFFFAOYSA-N
MW446.45 g/mol
LogP4.64
Rot. Bonds4

About 6-ethenyl-3-ethylsulfonyl-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]quinoline

6-ethenyl-3-ethylsulfonyl-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]quinoline (PubChem CID 139388425) has the molecular formula C21H17F3N4O2S and a molecular weight of 446.45 g/mol. Its IUPAC name is 6-ethenyl-3-ethylsulfonyl-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]quinoline.

Molecular Properties

Compound Name6-ethenyl-3-ethylsulfonyl-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]quinoline
PubChem CID139388425
Molecular FormulaC21H17F3N4O2S
Molecular Weight446.45 g/mol
Exact Mass446.10
IUPAC Name6-ethenyl-3-ethylsulfonyl-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]quinoline
SMILESC=Cc1ccc2nc(-c3nc4cc(C(F)(F)F)cnc4n3C)c(S(=O)(=O)CC)cc2c1
InChIInChI=1S/C21H17F3N4O2S/c1-4-12-6-7-15-13(8-12)9-17(31(29,30)5-2)18(26-15)20-27-16-10-14(21(22,23)24)11-25-19(16)28(20)3/h4,6-11H,1,5H2,2-3H3
InChIKeyCNQKTRCSLNBTIK-UHFFFAOYSA-N
XLogP4.64
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.45
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-ethenyl-3-ethylsulfonyl-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]quinoline?
The IUPAC name of 6-ethenyl-3-ethylsulfonyl-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]quinoline (CID 139388425) is 6-ethenyl-3-ethylsulfonyl-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]quinoline.
What is the SMILES notation for 6-ethenyl-3-ethylsulfonyl-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]quinoline?
The canonical SMILES for 6-ethenyl-3-ethylsulfonyl-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]quinoline is C=Cc1ccc2nc(-c3nc4cc(C(F)(F)F)cnc4n3C)c(S(=O)(=O)CC)cc2c1.
What is the InChIKey of 6-ethenyl-3-ethylsulfonyl-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]quinoline?
The InChIKey is CNQKTRCSLNBTIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O2S/c1-4-12-6-7-15-13(8-12)9-17(31(29,30)5-2)18(26-15)20-27-16-10-14(21(22,23)24)11-25-19(16)28(20)3/h4,6-11H,1,5H2,2-3H3.
What are the key properties of 6-ethenyl-3-ethylsulfonyl-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]quinoline?
6-ethenyl-3-ethylsulfonyl-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]quinoline has a molecular weight of 446.45 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethenyl-3-ethylsulfonyl-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]quinoline is sourced from PubChem (CID 139388425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).