2-(2-fluorophenoxy)-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]acetamide

C22H20FN5O3S — CID 135912532

IUPAC2-(2-fluorophenoxy)-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]acetamide
SMILESCC(C)c1cc(=O)[nH]c(-n2nc(-c3cccs3)cc2NC(=O)COc2ccccc2F)n1
InChIInChI=1S/C22H20FN5O3S/c1-13(2)15-11-20(29)26-22(24-15)28-19(10-16(27-28)18-8-5-9-32-18)25-21(30)12-31-17-7-4-3-6-14(17)23/h3-11,13H,12H2,1-2H3,(H,25,30)(H,24,26,29)
InChIKeyWTRYBCKTBLRKFA-UHFFFAOYSA-N
MW453.50 g/mol
LogP3.96
Rot. Bonds7

About 2-(2-fluorophenoxy)-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]acetamide

2-(2-fluorophenoxy)-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]acetamide (PubChem CID 135912532) has the molecular formula C22H20FN5O3S and a molecular weight of 453.50 g/mol. Its IUPAC name is 2-(2-fluorophenoxy)-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]acetamide.

Molecular Properties

Compound Name2-(2-fluorophenoxy)-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]acetamide
PubChem CID135912532
Molecular FormulaC22H20FN5O3S
Molecular Weight453.50 g/mol
Exact Mass453.13
IUPAC Name2-(2-fluorophenoxy)-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]acetamide
SMILESCC(C)c1cc(=O)[nH]c(-n2nc(-c3cccs3)cc2NC(=O)COc2ccccc2F)n1
InChIInChI=1S/C22H20FN5O3S/c1-13(2)15-11-20(29)26-22(24-15)28-19(10-16(27-28)18-8-5-9-32-18)25-21(30)12-31-17-7-4-3-6-14(17)23/h3-11,13H,12H2,1-2H3,(H,25,30)(H,24,26,29)
InChIKeyWTRYBCKTBLRKFA-UHFFFAOYSA-N
XLogP3.96
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenoxy)-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]acetamide?
The IUPAC name of 2-(2-fluorophenoxy)-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]acetamide (CID 135912532) is 2-(2-fluorophenoxy)-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]acetamide.
What is the SMILES notation for 2-(2-fluorophenoxy)-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]acetamide?
The canonical SMILES for 2-(2-fluorophenoxy)-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]acetamide is CC(C)c1cc(=O)[nH]c(-n2nc(-c3cccs3)cc2NC(=O)COc2ccccc2F)n1.
What is the InChIKey of 2-(2-fluorophenoxy)-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]acetamide?
The InChIKey is WTRYBCKTBLRKFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O3S/c1-13(2)15-11-20(29)26-22(24-15)28-19(10-16(27-28)18-8-5-9-32-18)25-21(30)12-31-17-7-4-3-6-14(17)23/h3-11,13H,12H2,1-2H3,(H,25,30)(H,24,26,29).
What are the key properties of 2-(2-fluorophenoxy)-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]acetamide?
2-(2-fluorophenoxy)-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]acetamide has a molecular weight of 453.50 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenoxy)-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]acetamide is sourced from PubChem (CID 135912532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).