1-[6-(5-bromo-2-hydroxyphenyl)-4-(3-fluorophenyl)-2-pyridinyl]pyrrolidin-3-ol

C21H18BrFN2O2 — CID 137307060

IUPAC1-[6-(5-bromo-2-hydroxyphenyl)-4-(3-fluorophenyl)-2-pyridinyl]pyrrolidin-3-ol
SMILESOc1ccc(Br)cc1-c1cc(-c2cccc(F)c2)cc(N2CCC(O)C2)n1
InChIInChI=1S/C21H18BrFN2O2/c22-15-4-5-20(27)18(11-15)19-9-14(13-2-1-3-16(23)8-13)10-21(24-19)25-7-6-17(26)12-25/h1-5,8-11,17,26-27H,6-7,12H2
InChIKeyWGCCBDNDYYBWIO-UHFFFAOYSA-N
MW429.29 g/mol
LogP4.59
Rot. Bonds3

About 1-[6-(5-bromo-2-hydroxyphenyl)-4-(3-fluorophenyl)-2-pyridinyl]pyrrolidin-3-ol

1-[6-(5-bromo-2-hydroxyphenyl)-4-(3-fluorophenyl)-2-pyridinyl]pyrrolidin-3-ol (PubChem CID 137307060) has the molecular formula C21H18BrFN2O2 and a molecular weight of 429.29 g/mol. Its IUPAC name is 1-[6-(5-bromo-2-hydroxyphenyl)-4-(3-fluorophenyl)-2-pyridinyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[6-(5-bromo-2-hydroxyphenyl)-4-(3-fluorophenyl)-2-pyridinyl]pyrrolidin-3-ol
PubChem CID137307060
Molecular FormulaC21H18BrFN2O2
Molecular Weight429.29 g/mol
Exact Mass428.05
IUPAC Name1-[6-(5-bromo-2-hydroxyphenyl)-4-(3-fluorophenyl)-2-pyridinyl]pyrrolidin-3-ol
SMILESOc1ccc(Br)cc1-c1cc(-c2cccc(F)c2)cc(N2CCC(O)C2)n1
InChIInChI=1S/C21H18BrFN2O2/c22-15-4-5-20(27)18(11-15)19-9-14(13-2-1-3-16(23)8-13)10-21(24-19)25-7-6-17(26)12-25/h1-5,8-11,17,26-27H,6-7,12H2
InChIKeyWGCCBDNDYYBWIO-UHFFFAOYSA-N
XLogP4.59
TPSA56.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.29
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(5-bromo-2-hydroxyphenyl)-4-(3-fluorophenyl)-2-pyridinyl]pyrrolidin-3-ol?
The IUPAC name of 1-[6-(5-bromo-2-hydroxyphenyl)-4-(3-fluorophenyl)-2-pyridinyl]pyrrolidin-3-ol (CID 137307060) is 1-[6-(5-bromo-2-hydroxyphenyl)-4-(3-fluorophenyl)-2-pyridinyl]pyrrolidin-3-ol.
What is the SMILES notation for 1-[6-(5-bromo-2-hydroxyphenyl)-4-(3-fluorophenyl)-2-pyridinyl]pyrrolidin-3-ol?
The canonical SMILES for 1-[6-(5-bromo-2-hydroxyphenyl)-4-(3-fluorophenyl)-2-pyridinyl]pyrrolidin-3-ol is Oc1ccc(Br)cc1-c1cc(-c2cccc(F)c2)cc(N2CCC(O)C2)n1.
What is the InChIKey of 1-[6-(5-bromo-2-hydroxyphenyl)-4-(3-fluorophenyl)-2-pyridinyl]pyrrolidin-3-ol?
The InChIKey is WGCCBDNDYYBWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrFN2O2/c22-15-4-5-20(27)18(11-15)19-9-14(13-2-1-3-16(23)8-13)10-21(24-19)25-7-6-17(26)12-25/h1-5,8-11,17,26-27H,6-7,12H2.
What are the key properties of 1-[6-(5-bromo-2-hydroxyphenyl)-4-(3-fluorophenyl)-2-pyridinyl]pyrrolidin-3-ol?
1-[6-(5-bromo-2-hydroxyphenyl)-4-(3-fluorophenyl)-2-pyridinyl]pyrrolidin-3-ol has a molecular weight of 429.29 g/mol, XLogP of 4.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(5-bromo-2-hydroxyphenyl)-4-(3-fluorophenyl)-2-pyridinyl]pyrrolidin-3-ol is sourced from PubChem (CID 137307060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).