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

C21H17F2N5O2S — CID 136605735

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

2,6-difluoro-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide (PubChem CID 136605735) has the molecular formula C21H17F2N5O2S and a molecular weight of 441.46 g/mol. Its IUPAC name is 2,6-difluoro-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide.

Molecular Properties

• Compound Name: 2,6-difluoro-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide
• PubChem CID: 136605735
• Molecular Formula: C21H17F2N5O2S
• Molecular Weight: 441.46 g/mol
• Exact Mass: 441.11
• IUPAC Name: 2,6-difluoro-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide
• SMILES: CC(C)c1cc(=O)[nH]c(-n2nc(-c3cccs3)cc2NC(=O)c2c(F)cccc2F)n1
• InChI: InChI=1S/C21H17F2N5O2S/c1-11(2)14-10-18(29)26-21(24-14)28-17(9-15(27-28)16-7-4-8-31-16)25-20(30)19-12(22)5-3-6-13(19)23/h3-11H,1-2H3,(H,25,30)(H,24,26,29)
• InChIKey: UIRJIWVDZDOESX-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 92.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.46
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide?

The IUPAC name of 2,6-difluoro-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide (CID 136605735) is 2,6-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 2,6-difluoro-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide?

The canonical SMILES for 2,6-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)c2c(F)cccc2F)n1.

What is the InChIKey of 2,6-difluoro-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide?

The InChIKey is UIRJIWVDZDOESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N5O2S/c1-11(2)14-10-18(29)26-21(24-14)28-17(9-15(27-28)16-7-4-8-31-16)25-20(30)19-12(22)5-3-6-13(19)23/h3-11H,1-2H3,(H,25,30)(H,24,26,29).

What are the key properties of 2,6-difluoro-N-[1-(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]benzamide?

2,6-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 2,6-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 136605735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).