3-[2-(2-fluorophenyl)ethynyl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine

C21H18FN3O2S — CID 54671226

IUPAC3-[2-(2-fluorophenyl)ethynyl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(C#Cc3ccccc3F)n2)cc1
InChIInChI=1S/C21H18FN3O2S/c1-14(2)28(26,27)17-10-7-16(8-11-17)20-13-24-21(23)19(25-20)12-9-15-5-3-4-6-18(15)22/h3-8,10-11,13-14H,1-2H3,(H2,23,24)
InChIKeyJLMXXKCRUGNICA-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.45
Rot. Bonds3

About 3-[2-(2-fluorophenyl)ethynyl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine

3-[2-(2-fluorophenyl)ethynyl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine (PubChem CID 54671226) has the molecular formula C21H18FN3O2S and a molecular weight of 395.46 g/mol. Its IUPAC name is 3-[2-(2-fluorophenyl)ethynyl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine.

Molecular Properties

Compound Name3-[2-(2-fluorophenyl)ethynyl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine
PubChem CID54671226
Molecular FormulaC21H18FN3O2S
Molecular Weight395.46 g/mol
Exact Mass395.11
IUPAC Name3-[2-(2-fluorophenyl)ethynyl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine
SMILESCC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(C#Cc3ccccc3F)n2)cc1
InChIInChI=1S/C21H18FN3O2S/c1-14(2)28(26,27)17-10-7-16(8-11-17)20-13-24-21(23)19(25-20)12-9-15-5-3-4-6-18(15)22/h3-8,10-11,13-14H,1-2H3,(H2,23,24)
InChIKeyJLMXXKCRUGNICA-UHFFFAOYSA-N
XLogP3.45
TPSA85.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-fluorophenyl)ethynyl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine?
The IUPAC name of 3-[2-(2-fluorophenyl)ethynyl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine (CID 54671226) is 3-[2-(2-fluorophenyl)ethynyl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine.
What is the SMILES notation for 3-[2-(2-fluorophenyl)ethynyl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine?
The canonical SMILES for 3-[2-(2-fluorophenyl)ethynyl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine is CC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(C#Cc3ccccc3F)n2)cc1.
What is the InChIKey of 3-[2-(2-fluorophenyl)ethynyl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine?
The InChIKey is JLMXXKCRUGNICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O2S/c1-14(2)28(26,27)17-10-7-16(8-11-17)20-13-24-21(23)19(25-20)12-9-15-5-3-4-6-18(15)22/h3-8,10-11,13-14H,1-2H3,(H2,23,24).
What are the key properties of 3-[2-(2-fluorophenyl)ethynyl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine?
3-[2-(2-fluorophenyl)ethynyl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine has a molecular weight of 395.46 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-fluorophenyl)ethynyl]-5-(4-propan-2-ylsulfonylphenyl)pyrazin-2-amine is sourced from PubChem (CID 54671226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).