2-[4-[4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide

C26H26BrFN2O6 — CID 159193603

IUPAC2-[4-[4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide
SMILESCOc1cc(C(=O)CCC(C)(O)c2ccc(OC)c(-c3ccc(F)c(Br)c3)n2)ccc1OCC(N)=O
InChIInChI=1S/C26H26BrFN2O6/c1-26(33,11-10-19(31)15-5-7-20(22(13-15)35-3)36-14-24(29)32)23-9-8-21(34-2)25(30-23)16-4-6-18(28)17(27)12-16/h4-9,12-13,33H,10-11,14H2,1-3H3,(H2,29,32)
InChIKeyXHBLHRVQGSLIFV-UHFFFAOYSA-N
MW561.40 g/mol
LogP4.40
Rot. Bonds11

About 2-[4-[4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide

2-[4-[4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide (PubChem CID 159193603) has the molecular formula C26H26BrFN2O6 and a molecular weight of 561.40 g/mol. Its IUPAC name is 2-[4-[4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide.

Molecular Properties

Compound Name2-[4-[4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide
PubChem CID159193603
Molecular FormulaC26H26BrFN2O6
Molecular Weight561.40 g/mol
Exact Mass560.10
IUPAC Name2-[4-[4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide
SMILESCOc1cc(C(=O)CCC(C)(O)c2ccc(OC)c(-c3ccc(F)c(Br)c3)n2)ccc1OCC(N)=O
InChIInChI=1S/C26H26BrFN2O6/c1-26(33,11-10-19(31)15-5-7-20(22(13-15)35-3)36-14-24(29)32)23-9-8-21(34-2)25(30-23)16-4-6-18(28)17(27)12-16/h4-9,12-13,33H,10-11,14H2,1-3H3,(H2,29,32)
InChIKeyXHBLHRVQGSLIFV-UHFFFAOYSA-N
XLogP4.40
TPSA120.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.40
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide?
The IUPAC name of 2-[4-[4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide (CID 159193603) is 2-[4-[4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide.
What is the SMILES notation for 2-[4-[4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide?
The canonical SMILES for 2-[4-[4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide is COc1cc(C(=O)CCC(C)(O)c2ccc(OC)c(-c3ccc(F)c(Br)c3)n2)ccc1OCC(N)=O.
What is the InChIKey of 2-[4-[4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide?
The InChIKey is XHBLHRVQGSLIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrFN2O6/c1-26(33,11-10-19(31)15-5-7-20(22(13-15)35-3)36-14-24(29)32)23-9-8-21(34-2)25(30-23)16-4-6-18(28)17(27)12-16/h4-9,12-13,33H,10-11,14H2,1-3H3,(H2,29,32).
What are the key properties of 2-[4-[4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide?
2-[4-[4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide has a molecular weight of 561.40 g/mol, XLogP of 4.40, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxypentanoyl]-2-methoxyphenoxy]acetamide is sourced from PubChem (CID 159193603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).