5-[5-[2-[6-(fluoromethyl)-2-pyridinyl]ethynyl]thiophen-2-yl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid

C19H11FN4O2S — CID 68609979

IUPAC5-[5-[2-[6-(fluoromethyl)-2-pyridinyl]ethynyl]thiophen-2-yl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
SMILESO=C(O)c1cn2nccc2nc1-c1ccc(C#Cc2cccc(CF)n2)s1
InChIInChI=1S/C19H11FN4O2S/c20-10-13-3-1-2-12(22-13)4-5-14-6-7-16(27-14)18-15(19(25)26)11-24-17(23-18)8-9-21-24/h1-3,6-9,11H,10H2,(H,25,26)
InChIKeyFISLBBMXWHUFFN-UHFFFAOYSA-N
MW378.39 g/mol
LogP3.42
Rot. Bonds3

About 5-[5-[2-[6-(fluoromethyl)-2-pyridinyl]ethynyl]thiophen-2-yl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid

5-[5-[2-[6-(fluoromethyl)-2-pyridinyl]ethynyl]thiophen-2-yl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid (PubChem CID 68609979) has the molecular formula C19H11FN4O2S and a molecular weight of 378.39 g/mol. Its IUPAC name is 5-[5-[2-[6-(fluoromethyl)-2-pyridinyl]ethynyl]thiophen-2-yl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name5-[5-[2-[6-(fluoromethyl)-2-pyridinyl]ethynyl]thiophen-2-yl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
PubChem CID68609979
Molecular FormulaC19H11FN4O2S
Molecular Weight378.39 g/mol
Exact Mass378.06
IUPAC Name5-[5-[2-[6-(fluoromethyl)-2-pyridinyl]ethynyl]thiophen-2-yl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
SMILESO=C(O)c1cn2nccc2nc1-c1ccc(C#Cc2cccc(CF)n2)s1
InChIInChI=1S/C19H11FN4O2S/c20-10-13-3-1-2-12(22-13)4-5-14-6-7-16(27-14)18-15(19(25)26)11-24-17(23-18)8-9-21-24/h1-3,6-9,11H,10H2,(H,25,26)
InChIKeyFISLBBMXWHUFFN-UHFFFAOYSA-N
XLogP3.42
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 5-[5-[2-[6-(fluoromethyl)-2-pyridinyl]ethynyl]thiophen-2-yl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid?
The IUPAC name of 5-[5-[2-[6-(fluoromethyl)-2-pyridinyl]ethynyl]thiophen-2-yl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid (CID 68609979) is 5-[5-[2-[6-(fluoromethyl)-2-pyridinyl]ethynyl]thiophen-2-yl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 5-[5-[2-[6-(fluoromethyl)-2-pyridinyl]ethynyl]thiophen-2-yl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid?
The canonical SMILES for 5-[5-[2-[6-(fluoromethyl)-2-pyridinyl]ethynyl]thiophen-2-yl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid is O=C(O)c1cn2nccc2nc1-c1ccc(C#Cc2cccc(CF)n2)s1.
What is the InChIKey of 5-[5-[2-[6-(fluoromethyl)-2-pyridinyl]ethynyl]thiophen-2-yl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid?
The InChIKey is FISLBBMXWHUFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11FN4O2S/c20-10-13-3-1-2-12(22-13)4-5-14-6-7-16(27-14)18-15(19(25)26)11-24-17(23-18)8-9-21-24/h1-3,6-9,11H,10H2,(H,25,26).
What are the key properties of 5-[5-[2-[6-(fluoromethyl)-2-pyridinyl]ethynyl]thiophen-2-yl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid?
5-[5-[2-[6-(fluoromethyl)-2-pyridinyl]ethynyl]thiophen-2-yl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid has a molecular weight of 378.39 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[2-[6-(fluoromethyl)-2-pyridinyl]ethynyl]thiophen-2-yl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 68609979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).