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

C16H10BrClF4N2O2 — CID 89260863

IUPAC5-bromo-3-[[6-chloro-2-fluoro-3-(trifluoromethoxy)phenyl]-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCOC(c1c(Cl)ccc(OC(F)(F)F)c1F)c1c[nH]c2ncc(Br)cc12
InChIInChI=1S/C16H10BrClF4N2O2/c1-25-14(9-6-24-15-8(9)4-7(17)5-23-15)12-10(18)2-3-11(13(12)19)26-16(20,21)22/h2-6,14H,1H3,(H,23,24)
InChIKeyLCRHVHQZLXDNKR-UHFFFAOYSA-N
MW453.62 g/mol
LogP5.75
Rot. Bonds4

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

5-bromo-3-[[6-chloro-2-fluoro-3-(trifluoromethoxy)phenyl]-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 89260863) has the molecular formula C16H10BrClF4N2O2 and a molecular weight of 453.62 g/mol. Its IUPAC name is 5-bromo-3-[[6-chloro-2-fluoro-3-(trifluoromethoxy)phenyl]-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-bromo-3-[[6-chloro-2-fluoro-3-(trifluoromethoxy)phenyl]-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID89260863
Molecular FormulaC16H10BrClF4N2O2
Molecular Weight453.62 g/mol
Exact Mass451.96
IUPAC Name5-bromo-3-[[6-chloro-2-fluoro-3-(trifluoromethoxy)phenyl]-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCOC(c1c(Cl)ccc(OC(F)(F)F)c1F)c1c[nH]c2ncc(Br)cc12
InChIInChI=1S/C16H10BrClF4N2O2/c1-25-14(9-6-24-15-8(9)4-7(17)5-23-15)12-10(18)2-3-11(13(12)19)26-16(20,21)22/h2-6,14H,1H3,(H,23,24)
InChIKeyLCRHVHQZLXDNKR-UHFFFAOYSA-N
XLogP5.75
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.62
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[[6-chloro-2-fluoro-3-(trifluoromethoxy)phenyl]-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 5-bromo-3-[[6-chloro-2-fluoro-3-(trifluoromethoxy)phenyl]-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine (CID 89260863) is 5-bromo-3-[[6-chloro-2-fluoro-3-(trifluoromethoxy)phenyl]-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-bromo-3-[[6-chloro-2-fluoro-3-(trifluoromethoxy)phenyl]-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-bromo-3-[[6-chloro-2-fluoro-3-(trifluoromethoxy)phenyl]-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine is COC(c1c(Cl)ccc(OC(F)(F)F)c1F)c1c[nH]c2ncc(Br)cc12.
What is the InChIKey of 5-bromo-3-[[6-chloro-2-fluoro-3-(trifluoromethoxy)phenyl]-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is LCRHVHQZLXDNKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrClF4N2O2/c1-25-14(9-6-24-15-8(9)4-7(17)5-23-15)12-10(18)2-3-11(13(12)19)26-16(20,21)22/h2-6,14H,1H3,(H,23,24).
What are the key properties of 5-bromo-3-[[6-chloro-2-fluoro-3-(trifluoromethoxy)phenyl]-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine?
5-bromo-3-[[6-chloro-2-fluoro-3-(trifluoromethoxy)phenyl]-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 453.62 g/mol, XLogP of 5.75, 4 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-(trifluoromethoxy)phenyl]-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 89260863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).