5-bromo-3-[[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine

C16H11BrClF3N2O2 — CID 71042874

IUPAC5-bromo-3-[[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCOC(c1c(OC(F)F)ccc(F)c1Cl)c1c[nH]c2ncc(Br)cc12
InChIInChI=1S/C16H11BrClF3N2O2/c1-24-14(9-6-23-15-8(9)4-7(17)5-22-15)12-11(25-16(20)21)3-2-10(19)13(12)18/h2-6,14,16H,1H3,(H,22,23)
InChIKeyHNVGAIKJKDKODJ-UHFFFAOYSA-N
MW435.63 g/mol
LogP5.46
Rot. Bonds5

About 5-bromo-3-[[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine

5-bromo-3-[[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 71042874) has the molecular formula C16H11BrClF3N2O2 and a molecular weight of 435.63 g/mol. Its IUPAC name is 5-bromo-3-[[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-bromo-3-[[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID71042874
Molecular FormulaC16H11BrClF3N2O2
Molecular Weight435.63 g/mol
Exact Mass433.96
IUPAC Name5-bromo-3-[[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine
SMILESCOC(c1c(OC(F)F)ccc(F)c1Cl)c1c[nH]c2ncc(Br)cc12
InChIInChI=1S/C16H11BrClF3N2O2/c1-24-14(9-6-23-15-8(9)4-7(17)5-22-15)12-11(25-16(20)21)3-2-10(19)13(12)18/h2-6,14,16H,1H3,(H,22,23)
InChIKeyHNVGAIKJKDKODJ-UHFFFAOYSA-N
XLogP5.46
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.63
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 5-bromo-3-[[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine (CID 71042874) is 5-bromo-3-[[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-bromo-3-[[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-bromo-3-[[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine is COC(c1c(OC(F)F)ccc(F)c1Cl)c1c[nH]c2ncc(Br)cc12.
What is the InChIKey of 5-bromo-3-[[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is HNVGAIKJKDKODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrClF3N2O2/c1-24-14(9-6-23-15-8(9)4-7(17)5-22-15)12-11(25-16(20)21)3-2-10(19)13(12)18/h2-6,14,16H,1H3,(H,22,23).
What are the key properties of 5-bromo-3-[[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine?
5-bromo-3-[[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 435.63 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]-methoxymethyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 71042874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).