7-bromo-4-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline

C19H14BrF3N4O2S — CID 154690986

IUPAC7-bromo-4-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline
SMILESCCS(=O)(=O)c1c(-c2nc3cc(C(F)(F)F)cnc3n2C)ncc2cc(Br)ccc12
InChIInChI=1S/C19H14BrF3N4O2S/c1-3-30(28,29)16-13-5-4-12(20)6-10(13)8-24-15(16)18-26-14-7-11(19(21,22)23)9-25-17(14)27(18)2/h4-9H,3H2,1-2H3
InChIKeyZFZLQZOVDVSSFL-UHFFFAOYSA-N
MW499.31 g/mol
LogP4.76
Rot. Bonds3

About 7-bromo-4-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline

7-bromo-4-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline (PubChem CID 154690986) has the molecular formula C19H14BrF3N4O2S and a molecular weight of 499.31 g/mol. Its IUPAC name is 7-bromo-4-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline.

Molecular Properties

Compound Name7-bromo-4-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline
PubChem CID154690986
Molecular FormulaC19H14BrF3N4O2S
Molecular Weight499.31 g/mol
Exact Mass498.00
IUPAC Name7-bromo-4-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline
SMILESCCS(=O)(=O)c1c(-c2nc3cc(C(F)(F)F)cnc3n2C)ncc2cc(Br)ccc12
InChIInChI=1S/C19H14BrF3N4O2S/c1-3-30(28,29)16-13-5-4-12(20)6-10(13)8-24-15(16)18-26-14-7-11(19(21,22)23)9-25-17(14)27(18)2/h4-9H,3H2,1-2H3
InChIKeyZFZLQZOVDVSSFL-UHFFFAOYSA-N
XLogP4.76
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.31
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline?
The IUPAC name of 7-bromo-4-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline (CID 154690986) is 7-bromo-4-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline.
What is the SMILES notation for 7-bromo-4-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline?
The canonical SMILES for 7-bromo-4-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline is CCS(=O)(=O)c1c(-c2nc3cc(C(F)(F)F)cnc3n2C)ncc2cc(Br)ccc12.
What is the InChIKey of 7-bromo-4-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline?
The InChIKey is ZFZLQZOVDVSSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrF3N4O2S/c1-3-30(28,29)16-13-5-4-12(20)6-10(13)8-24-15(16)18-26-14-7-11(19(21,22)23)9-25-17(14)27(18)2/h4-9H,3H2,1-2H3.
What are the key properties of 7-bromo-4-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline?
7-bromo-4-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline has a molecular weight of 499.31 g/mol, XLogP of 4.76, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline is sourced from PubChem (CID 154690986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).