7-bromo-3-ethylsulfonyl-2-[6-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]quinoline

C19H13BrF3N3O2S — CID 175725848

IUPAC7-bromo-3-ethylsulfonyl-2-[6-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]quinoline
SMILESCCS(=O)(=O)c1cc2ccc(Br)cc2nc1-n1ccc2ncc(C(F)(F)F)cc21
InChIInChI=1S/C19H13BrF3N3O2S/c1-2-29(27,28)17-7-11-3-4-13(20)9-15(11)25-18(17)26-6-5-14-16(26)8-12(10-24-14)19(21,22)23/h3-10H,2H2,1H3
InChIKeyRYNYTGRZIPDGEO-UHFFFAOYSA-N
MW484.30 g/mol
LogP5.15
Rot. Bonds3

About 7-bromo-3-ethylsulfonyl-2-[6-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]quinoline

7-bromo-3-ethylsulfonyl-2-[6-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]quinoline (PubChem CID 175725848) has the molecular formula C19H13BrF3N3O2S and a molecular weight of 484.30 g/mol. Its IUPAC name is 7-bromo-3-ethylsulfonyl-2-[6-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]quinoline.

Molecular Properties

Compound Name7-bromo-3-ethylsulfonyl-2-[6-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]quinoline
PubChem CID175725848
Molecular FormulaC19H13BrF3N3O2S
Molecular Weight484.30 g/mol
Exact Mass482.99
IUPAC Name7-bromo-3-ethylsulfonyl-2-[6-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]quinoline
SMILESCCS(=O)(=O)c1cc2ccc(Br)cc2nc1-n1ccc2ncc(C(F)(F)F)cc21
InChIInChI=1S/C19H13BrF3N3O2S/c1-2-29(27,28)17-7-11-3-4-13(20)9-15(11)25-18(17)26-6-5-14-16(26)8-12(10-24-14)19(21,22)23/h3-10H,2H2,1H3
InChIKeyRYNYTGRZIPDGEO-UHFFFAOYSA-N
XLogP5.15
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.30
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-bromo-3-ethylsulfonyl-2-[6-(trifluoromethyl)-1H-pyrrolo[3,2-b]pyridin-5-yl]quinoline
CID 142396840
3-ethylsulfonyl-2-(4-iodopyrazol-1-yl)-5-(trifluoromethyl)pyridine
CID 121485081
6-bromo-2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-[1,3]oxazolo[5,4-b]pyridine
CID 137378448
7-bromo-3-ethylsulfonyl-2-[3-methyl-6-(1,1,2,2,2-pentafluoroethyl)-3,5-dihydroimidazo[4,5-c]pyridazin-2-yl]quinoline
CID 142370721
6-bromo-3-(trifluoromethyl)quinoline
CID 150537973
2-[4-ethylsulfonyl-6-(trifluoromethyl)-3-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 118148715
2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-7-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 155685636
2-(3-ethylsulfonylquinolin-2-yl)-6-(trifluoromethyl)-[1,3]oxazolo[5,4-b]pyridine
CID 129100027
2-[6-(3-bromo-1,2,4-triazol-1-yl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 129140360
3-ethylsulfonyl-6-(trifluoromethyl)pyrazolo[1,5-a]pyridine
CID 175835574
3-ethylsulfonyl-2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]imidazo[1,2-a]pyridin-8-amine
CID 142305723
2-(5-ethylsulfonylpyrimidin-4-yl)-1-methyl-5-(trifluoromethyl)benzimidazole
CID 57345405

Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-ethylsulfonyl-2-[6-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]quinoline?
The IUPAC name of 7-bromo-3-ethylsulfonyl-2-[6-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]quinoline (CID 175725848) is 7-bromo-3-ethylsulfonyl-2-[6-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]quinoline.
What is the SMILES notation for 7-bromo-3-ethylsulfonyl-2-[6-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]quinoline?
The canonical SMILES for 7-bromo-3-ethylsulfonyl-2-[6-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]quinoline is CCS(=O)(=O)c1cc2ccc(Br)cc2nc1-n1ccc2ncc(C(F)(F)F)cc21.
What is the InChIKey of 7-bromo-3-ethylsulfonyl-2-[6-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]quinoline?
The InChIKey is RYNYTGRZIPDGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrF3N3O2S/c1-2-29(27,28)17-7-11-3-4-13(20)9-15(11)25-18(17)26-6-5-14-16(26)8-12(10-24-14)19(21,22)23/h3-10H,2H2,1H3.
What are the key properties of 7-bromo-3-ethylsulfonyl-2-[6-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]quinoline?
7-bromo-3-ethylsulfonyl-2-[6-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]quinoline has a molecular weight of 484.30 g/mol, XLogP of 5.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3-ethylsulfonyl-2-[6-(trifluoromethyl)pyrrolo[3,2-b]pyridin-1-yl]quinoline is sourced from PubChem (CID 175725848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).