2-(4-bromophenyl)-1-[[5-(4-fluorophenyl)-3-thiophen-2-ylpyrazin-2-yl]amino]ethanol

C22H17BrFN3OS — CID 163639680

IUPAC2-(4-bromophenyl)-1-[[5-(4-fluorophenyl)-3-thiophen-2-ylpyrazin-2-yl]amino]ethanol
SMILESOC(Cc1ccc(Br)cc1)Nc1ncc(-c2ccc(F)cc2)nc1-c1cccs1
InChIInChI=1S/C22H17BrFN3OS/c23-16-7-3-14(4-8-16)12-20(28)27-22-21(19-2-1-11-29-19)26-18(13-25-22)15-5-9-17(24)10-6-15/h1-11,13,20,28H,12H2,(H,25,27)
InChIKeyIDEDTQNFMCYHKQ-UHFFFAOYSA-N
MW470.37 g/mol
LogP5.75
Rot. Bonds6

About 2-(4-bromophenyl)-1-[[5-(4-fluorophenyl)-3-thiophen-2-ylpyrazin-2-yl]amino]ethanol

2-(4-bromophenyl)-1-[[5-(4-fluorophenyl)-3-thiophen-2-ylpyrazin-2-yl]amino]ethanol (PubChem CID 163639680) has the molecular formula C22H17BrFN3OS and a molecular weight of 470.37 g/mol. Its IUPAC name is 2-(4-bromophenyl)-1-[[5-(4-fluorophenyl)-3-thiophen-2-ylpyrazin-2-yl]amino]ethanol.

Molecular Properties

Compound Name2-(4-bromophenyl)-1-[[5-(4-fluorophenyl)-3-thiophen-2-ylpyrazin-2-yl]amino]ethanol
PubChem CID163639680
Molecular FormulaC22H17BrFN3OS
Molecular Weight470.37 g/mol
Exact Mass469.03
IUPAC Name2-(4-bromophenyl)-1-[[5-(4-fluorophenyl)-3-thiophen-2-ylpyrazin-2-yl]amino]ethanol
SMILESOC(Cc1ccc(Br)cc1)Nc1ncc(-c2ccc(F)cc2)nc1-c1cccs1
InChIInChI=1S/C22H17BrFN3OS/c23-16-7-3-14(4-8-16)12-20(28)27-22-21(19-2-1-11-29-19)26-18(13-25-22)15-5-9-17(24)10-6-15/h1-11,13,20,28H,12H2,(H,25,27)
InChIKeyIDEDTQNFMCYHKQ-UHFFFAOYSA-N
XLogP5.75
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.37
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-1-[[5-(4-fluorophenyl)-3-thiophen-2-ylpyrazin-2-yl]amino]ethanol?
The IUPAC name of 2-(4-bromophenyl)-1-[[5-(4-fluorophenyl)-3-thiophen-2-ylpyrazin-2-yl]amino]ethanol (CID 163639680) is 2-(4-bromophenyl)-1-[[5-(4-fluorophenyl)-3-thiophen-2-ylpyrazin-2-yl]amino]ethanol.
What is the SMILES notation for 2-(4-bromophenyl)-1-[[5-(4-fluorophenyl)-3-thiophen-2-ylpyrazin-2-yl]amino]ethanol?
The canonical SMILES for 2-(4-bromophenyl)-1-[[5-(4-fluorophenyl)-3-thiophen-2-ylpyrazin-2-yl]amino]ethanol is OC(Cc1ccc(Br)cc1)Nc1ncc(-c2ccc(F)cc2)nc1-c1cccs1.
What is the InChIKey of 2-(4-bromophenyl)-1-[[5-(4-fluorophenyl)-3-thiophen-2-ylpyrazin-2-yl]amino]ethanol?
The InChIKey is IDEDTQNFMCYHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrFN3OS/c23-16-7-3-14(4-8-16)12-20(28)27-22-21(19-2-1-11-29-19)26-18(13-25-22)15-5-9-17(24)10-6-15/h1-11,13,20,28H,12H2,(H,25,27).
What are the key properties of 2-(4-bromophenyl)-1-[[5-(4-fluorophenyl)-3-thiophen-2-ylpyrazin-2-yl]amino]ethanol?
2-(4-bromophenyl)-1-[[5-(4-fluorophenyl)-3-thiophen-2-ylpyrazin-2-yl]amino]ethanol has a molecular weight of 470.37 g/mol, XLogP of 5.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-1-[[5-(4-fluorophenyl)-3-thiophen-2-ylpyrazin-2-yl]amino]ethanol is sourced from PubChem (CID 163639680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).