N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2,4-difluorobenzamide

C26H19F2N5O2S — CID 136605670

About N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2,4-difluorobenzamide

N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2,4-difluorobenzamide (PubChem CID 136605670) has the molecular formula C26H19F2N5O2S and a molecular weight of 503.53 g/mol. Its IUPAC name is N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2,4-difluorobenzamide.

Molecular Properties

• Compound Name: N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2,4-difluorobenzamide
• PubChem CID: 136605670
• Molecular Formula: C26H19F2N5O2S
• Molecular Weight: 503.53 g/mol
• Exact Mass: 503.12
• IUPAC Name: N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2,4-difluorobenzamide
• SMILES: Cc1nc(-n2nc(-c3cccs3)cc2NC(=O)c2ccc(F)cc2F)[nH]c(=O)c1Cc1ccccc1
• InChI: InChI=1S/C26H19F2N5O2S/c1-15-19(12-16-6-3-2-4-7-16)25(35)31-26(29-15)33-23(14-21(32-33)22-8-5-11-36-22)30-24(34)18-10-9-17(27)13-20(18)28/h2-11,13-14H,12H2,1H3,(H,30,34)(H,29,31,35)
• InChIKey: FMPXETFISHHECD-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 92.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.53
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2,4-difluorobenzamide (CID 136605670) is N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2,4-difluorobenzamide.

What is the SMILES notation for N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2,4-difluorobenzamide?

The canonical SMILES for N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2,4-difluorobenzamide is Cc1nc(-n2nc(-c3cccs3)cc2NC(=O)c2ccc(F)cc2F)[nH]c(=O)c1Cc1ccccc1.

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

The InChIKey is FMPXETFISHHECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F2N5O2S/c1-15-19(12-16-6-3-2-4-7-16)25(35)31-26(29-15)33-23(14-21(32-33)22-8-5-11-36-22)30-24(34)18-10-9-17(27)13-20(18)28/h2-11,13-14H,12H2,1H3,(H,30,34)(H,29,31,35).

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

N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2,4-difluorobenzamide has a molecular weight of 503.53 g/mol, XLogP of 5.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)-3-thiophen-2-ylpyrazol-5-yl]-2,4-difluorobenzamide is sourced from PubChem (CID 136605670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).