3-[[2-benzyl-3,6-dioxo-5-[[(1R)-2,2,2-trifluoro-1-thiophen-2-ylethyl]amino]-1H-pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

C26H24F3N5O4S — CID 59996846

About 3-[[2-benzyl-3,6-dioxo-5-[[(1R)-2,2,2-trifluoro-1-thiophen-2-ylethyl]amino]-1H-pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

3-[[2-benzyl-3,6-dioxo-5-[[(1R)-2,2,2-trifluoro-1-thiophen-2-ylethyl]amino]-1H-pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (PubChem CID 59996846) has the molecular formula C26H24F3N5O4S and a molecular weight of 559.57 g/mol. Its IUPAC name is 3-[[2-benzyl-3,6-dioxo-5-[[(1R)-2,2,2-trifluoro-1-thiophen-2-ylethyl]amino]-1H-pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 3-[[2-benzyl-3,6-dioxo-5-[[(1R)-2,2,2-trifluoro-1-thiophen-2-ylethyl]amino]-1H-pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
• PubChem CID: 59996846
• Molecular Formula: C26H24F3N5O4S
• Molecular Weight: 559.57 g/mol
• Exact Mass: 559.15
• IUPAC Name: 3-[[2-benzyl-3,6-dioxo-5-[[(1R)-2,2,2-trifluoro-1-thiophen-2-ylethyl]amino]-1H-pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
• SMILES: CN(C)C(=O)c1cccc(Nc2c(N[C@@H](c3cccs3)C(F)(F)F)c(=O)[nH]n(Cc3ccccc3)c2=O)c1O
• InChI: InChI=1S/C26H24F3N5O4S/c1-33(2)24(37)16-10-6-11-17(21(16)35)30-20-19(31-22(26(27,28)29)18-12-7-13-39-18)23(36)32-34(25(20)38)14-15-8-4-3-5-9-15/h3-13,22,30-31,35H,14H2,1-2H3,(H,32,36)/t22-/m0/s1
• InChIKey: DZQMCIPVGRNHPC-QFIPXVFZSA-N
• XLogP: 4.51
• TPSA: 119.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.57
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-benzyl-3,6-dioxo-5-[[(1R)-2,2,2-trifluoro-1-thiophen-2-ylethyl]amino]-1H-pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?

The IUPAC name of 3-[[2-benzyl-3,6-dioxo-5-[[(1R)-2,2,2-trifluoro-1-thiophen-2-ylethyl]amino]-1H-pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (CID 59996846) is 3-[[2-benzyl-3,6-dioxo-5-[[(1R)-2,2,2-trifluoro-1-thiophen-2-ylethyl]amino]-1H-pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.

What is the SMILES notation for 3-[[2-benzyl-3,6-dioxo-5-[[(1R)-2,2,2-trifluoro-1-thiophen-2-ylethyl]amino]-1H-pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?

The canonical SMILES for 3-[[2-benzyl-3,6-dioxo-5-[[(1R)-2,2,2-trifluoro-1-thiophen-2-ylethyl]amino]-1H-pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is CN(C)C(=O)c1cccc(Nc2c(N[C@@H](c3cccs3)C(F)(F)F)c(=O)[nH]n(Cc3ccccc3)c2=O)c1O.

What is the InChIKey of 3-[[2-benzyl-3,6-dioxo-5-[[(1R)-2,2,2-trifluoro-1-thiophen-2-ylethyl]amino]-1H-pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?

The InChIKey is DZQMCIPVGRNHPC-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H24F3N5O4S/c1-33(2)24(37)16-10-6-11-17(21(16)35)30-20-19(31-22(26(27,28)29)18-12-7-13-39-18)23(36)32-34(25(20)38)14-15-8-4-3-5-9-15/h3-13,22,30-31,35H,14H2,1-2H3,(H,32,36)/t22-/m0/s1.

What are the key properties of 3-[[2-benzyl-3,6-dioxo-5-[[(1R)-2,2,2-trifluoro-1-thiophen-2-ylethyl]amino]-1H-pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?

3-[[2-benzyl-3,6-dioxo-5-[[(1R)-2,2,2-trifluoro-1-thiophen-2-ylethyl]amino]-1H-pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide has a molecular weight of 559.57 g/mol, XLogP of 4.51, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-benzyl-3,6-dioxo-5-[[(1R)-2,2,2-trifluoro-1-thiophen-2-ylethyl]amino]-1H-pyridazin-4-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is sourced from PubChem (CID 59996846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).