1-[4-(2-amino-2-hydroxyethoxy)-3-methoxyphenyl]-4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxypentan-1-one;2-bromo-1-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]ethanone;1-bromo-2-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]propan-2-ol

C55H52Br5F3N4O10 — CID 160509849

IUPAC1-[4-(2-amino-2-hydroxyethoxy)-3-methoxyphenyl]-4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxypentan-1-one;2-bromo-1-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]ethanone;1-bromo-2-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]propan-2-ol
SMILESCOc1cc(C(=O)CCC(C)(O)c2ccc(OC)c(-c3ccc(F)c(Br)c3)n2)ccc1OCC(N)O.COc1ccc(C(=O)CBr)nc1-c1ccc(F)c(Br)c1.COc1ccc(C(C)(O)CBr)nc1-c1ccc(F)c(Br)c1
InChIInChI=1S/C26H28BrFN2O6.C15H14Br2FNO2.C14H10Br2FNO2/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;1-15(20,8-16)13-6-5-12(21-2)14(19-13)9-3-4-11(18)10(17)7-9;1-20-13-5-4-11(12(19)7-15)18-14(13)8-2-3-10(17)9(16)6-8/h4-9,12-13,24,32-33H,10-11,14,29H2,1-3H3;3-7,20H,8H2,1-2H3;2-6H,7H2,1H3
InChIKeyQSXCBBSUZBUZAR-UHFFFAOYSA-N
MW1385.55 g/mol
LogP12.69
Rot. Bonds19

About 1-[4-(2-amino-2-hydroxyethoxy)-3-methoxyphenyl]-4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxypentan-1-one;2-bromo-1-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]ethanone;1-bromo-2-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]propan-2-ol

1-[4-(2-amino-2-hydroxyethoxy)-3-methoxyphenyl]-4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxypentan-1-one;2-bromo-1-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]ethanone;1-bromo-2-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]propan-2-ol (PubChem CID 160509849) has the molecular formula C55H52Br5F3N4O10 and a molecular weight of 1385.55 g/mol. Its IUPAC name is 1-[4-(2-amino-2-hydroxyethoxy)-3-methoxyphenyl]-4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxypentan-1-one;2-bromo-1-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]ethanone;1-bromo-2-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]propan-2-ol.

Molecular Properties

Compound Name1-[4-(2-amino-2-hydroxyethoxy)-3-methoxyphenyl]-4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxypentan-1-one;2-bromo-1-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]ethanone;1-bromo-2-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]propan-2-ol
PubChem CID160509849
Molecular FormulaC55H52Br5F3N4O10
Molecular Weight1385.55 g/mol
Exact Mass1379.96
IUPAC Name1-[4-(2-amino-2-hydroxyethoxy)-3-methoxyphenyl]-4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxypentan-1-one;2-bromo-1-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]ethanone;1-bromo-2-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]propan-2-ol
SMILESCOc1cc(C(=O)CCC(C)(O)c2ccc(OC)c(-c3ccc(F)c(Br)c3)n2)ccc1OCC(N)O.COc1ccc(C(=O)CBr)nc1-c1ccc(F)c(Br)c1.COc1ccc(C(C)(O)CBr)nc1-c1ccc(F)c(Br)c1
InChIInChI=1S/C26H28BrFN2O6.C15H14Br2FNO2.C14H10Br2FNO2/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;1-15(20,8-16)13-6-5-12(21-2)14(19-13)9-3-4-11(18)10(17)7-9;1-20-13-5-4-11(12(19)7-15)18-14(13)8-2-3-10(17)9(16)6-8/h4-9,12-13,24,32-33H,10-11,14,29H2,1-3H3;3-7,20H,8H2,1-2H3;2-6H,7H2,1H3
InChIKeyQSXCBBSUZBUZAR-UHFFFAOYSA-N
XLogP12.69
TPSA205.67 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001385.55
LogP ≤ 512.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-[4-(2-amino-2-hydroxyethoxy)-3-methoxyphenyl]-4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxypentan-1-one;2-bromo-1-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]ethanone;1-bromo-2-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]propan-2-ol 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 1-[4-(2-amino-2-hydroxyethoxy)-3-methoxyphenyl]-4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxypentan-1-one;2-bromo-1-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]ethanone;1-bromo-2-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]propan-2-ol?
The IUPAC name of 1-[4-(2-amino-2-hydroxyethoxy)-3-methoxyphenyl]-4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxypentan-1-one;2-bromo-1-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]ethanone;1-bromo-2-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]propan-2-ol (CID 160509849) is 1-[4-(2-amino-2-hydroxyethoxy)-3-methoxyphenyl]-4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxypentan-1-one;2-bromo-1-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]ethanone;1-bromo-2-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]propan-2-ol.
What is the SMILES notation for 1-[4-(2-amino-2-hydroxyethoxy)-3-methoxyphenyl]-4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxypentan-1-one;2-bromo-1-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]ethanone;1-bromo-2-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]propan-2-ol?
The canonical SMILES for 1-[4-(2-amino-2-hydroxyethoxy)-3-methoxyphenyl]-4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxypentan-1-one;2-bromo-1-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]ethanone;1-bromo-2-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]propan-2-ol is COc1cc(C(=O)CCC(C)(O)c2ccc(OC)c(-c3ccc(F)c(Br)c3)n2)ccc1OCC(N)O.COc1ccc(C(=O)CBr)nc1-c1ccc(F)c(Br)c1.COc1ccc(C(C)(O)CBr)nc1-c1ccc(F)c(Br)c1.
What is the InChIKey of 1-[4-(2-amino-2-hydroxyethoxy)-3-methoxyphenyl]-4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxypentan-1-one;2-bromo-1-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]ethanone;1-bromo-2-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]propan-2-ol?
The InChIKey is QSXCBBSUZBUZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrFN2O6.C15H14Br2FNO2.C14H10Br2FNO2/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;1-15(20,8-16)13-6-5-12(21-2)14(19-13)9-3-4-11(18)10(17)7-9;1-20-13-5-4-11(12(19)7-15)18-14(13)8-2-3-10(17)9(16)6-8/h4-9,12-13,24,32-33H,10-11,14,29H2,1-3H3;3-7,20H,8H2,1-2H3;2-6H,7H2,1H3.
What are the key properties of 1-[4-(2-amino-2-hydroxyethoxy)-3-methoxyphenyl]-4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxypentan-1-one;2-bromo-1-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]ethanone;1-bromo-2-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]propan-2-ol?
1-[4-(2-amino-2-hydroxyethoxy)-3-methoxyphenyl]-4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxypentan-1-one;2-bromo-1-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]ethanone;1-bromo-2-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]propan-2-ol has a molecular weight of 1385.55 g/mol, XLogP of 12.69, 19 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-amino-2-hydroxyethoxy)-3-methoxyphenyl]-4-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-hydroxypentan-1-one;2-bromo-1-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]ethanone;1-bromo-2-[6-(3-bromo-4-fluorophenyl)-5-methoxy-2-pyridinyl]propan-2-ol is sourced from PubChem (CID 160509849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).