5-bromo-3-[[6-chloro-2-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine

C17H12BrClF4N2O2 — CID 89260728

IUPAC5-bromo-3-[[6-chloro-2-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCOC(c1c(Cl)ccc(OCC(F)(F)F)c1F)c1c[nH]c2ncc(Br)cc12
InChIInChI=1S/C17H12BrClF4N2O2/c1-26-15(10-6-25-16-9(10)4-8(18)5-24-16)13-11(19)2-3-12(14(13)20)27-7-17(21,22)23/h2-6,15H,7H2,1H3,(H,24,25)
InChIKeyPSXNVIJZBHZTJE-UHFFFAOYSA-N
MW467.64 g/mol
LogP5.79
Rot. Bonds5

About 5-bromo-3-[[6-chloro-2-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine

5-bromo-3-[[6-chloro-2-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 89260728) has the molecular formula C17H12BrClF4N2O2 and a molecular weight of 467.64 g/mol. Its IUPAC name is 5-bromo-3-[[6-chloro-2-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-bromo-3-[[6-chloro-2-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID89260728
Molecular FormulaC17H12BrClF4N2O2
Molecular Weight467.64 g/mol
Exact Mass465.97
IUPAC Name5-bromo-3-[[6-chloro-2-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCOC(c1c(Cl)ccc(OCC(F)(F)F)c1F)c1c[nH]c2ncc(Br)cc12
InChIInChI=1S/C17H12BrClF4N2O2/c1-26-15(10-6-25-16-9(10)4-8(18)5-24-16)13-11(19)2-3-12(14(13)20)27-7-17(21,22)23/h2-6,15H,7H2,1H3,(H,24,25)
InChIKeyPSXNVIJZBHZTJE-UHFFFAOYSA-N
XLogP5.79
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.64
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[[6-chloro-2-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 5-bromo-3-[[6-chloro-2-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine (CID 89260728) is 5-bromo-3-[[6-chloro-2-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-bromo-3-[[6-chloro-2-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-bromo-3-[[6-chloro-2-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine is COC(c1c(Cl)ccc(OCC(F)(F)F)c1F)c1c[nH]c2ncc(Br)cc12.
What is the InChIKey of 5-bromo-3-[[6-chloro-2-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is PSXNVIJZBHZTJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrClF4N2O2/c1-26-15(10-6-25-16-9(10)4-8(18)5-24-16)13-11(19)2-3-12(14(13)20)27-7-17(21,22)23/h2-6,15H,7H2,1H3,(H,24,25).
What are the key properties of 5-bromo-3-[[6-chloro-2-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine?
5-bromo-3-[[6-chloro-2-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 467.64 g/mol, XLogP of 5.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[[6-chloro-2-fluoro-3-(2,2,2-trifluoroethoxy)phenyl]-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 89260728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).