2,4-difluoro-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide

C21H17F2N5O2S — CID 135912543

IUPAC2,4-difluoro-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide
SMILESCC(C)c1cc(=O)[nH]c(-n2nc(-c3cccs3)cc2NC(=O)c2ccc(F)cc2F)n1
InChIInChI=1S/C21H17F2N5O2S/c1-11(2)15-10-19(29)26-21(24-15)28-18(9-16(27-28)17-4-3-7-31-17)25-20(30)13-6-5-12(22)8-14(13)23/h3-11H,1-2H3,(H,25,30)(H,24,26,29)
InChIKeyWYNSEGFYBVKTJL-UHFFFAOYSA-N
MW441.46 g/mol
LogP4.34
Rot. Bonds5

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

2,4-difluoro-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide (PubChem CID 135912543) has the molecular formula C21H17F2N5O2S and a molecular weight of 441.46 g/mol. Its IUPAC name is 2,4-difluoro-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide.

Molecular Properties

Compound Name2,4-difluoro-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide
PubChem CID135912543
Molecular FormulaC21H17F2N5O2S
Molecular Weight441.46 g/mol
Exact Mass441.11
IUPAC Name2,4-difluoro-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide
SMILESCC(C)c1cc(=O)[nH]c(-n2nc(-c3cccs3)cc2NC(=O)c2ccc(F)cc2F)n1
InChIInChI=1S/C21H17F2N5O2S/c1-11(2)15-10-19(29)26-21(24-15)28-18(9-16(27-28)17-4-3-7-31-17)25-20(30)13-6-5-12(22)8-14(13)23/h3-11H,1-2H3,(H,25,30)(H,24,26,29)
InChIKeyWYNSEGFYBVKTJL-UHFFFAOYSA-N
XLogP4.34
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.46
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide?
The IUPAC name of 2,4-difluoro-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide (CID 135912543) is 2,4-difluoro-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide.
What is the SMILES notation for 2,4-difluoro-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide?
The canonical SMILES for 2,4-difluoro-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide is CC(C)c1cc(=O)[nH]c(-n2nc(-c3cccs3)cc2NC(=O)c2ccc(F)cc2F)n1.
What is the InChIKey of 2,4-difluoro-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide?
The InChIKey is WYNSEGFYBVKTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N5O2S/c1-11(2)15-10-19(29)26-21(24-15)28-18(9-16(27-28)17-4-3-7-31-17)25-20(30)13-6-5-12(22)8-14(13)23/h3-11H,1-2H3,(H,25,30)(H,24,26,29).
What are the key properties of 2,4-difluoro-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide?
2,4-difluoro-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide has a molecular weight of 441.46 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide is sourced from PubChem (CID 135912543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).