[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]-[4-[[4-pyrimidin-2-yl-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone

C22H24F3N7O2S — CID 158717245

About [4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]-[4-[[4-pyrimidin-2-yl-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone

[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]-[4-[[4-pyrimidin-2-yl-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone (PubChem CID 158717245) has the molecular formula C22H24F3N7O2S and a molecular weight of 507.54 g/mol. Its IUPAC name is [4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]-[4-[[4-pyrimidin-2-yl-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]-[4-[[4-pyrimidin-2-yl-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
• PubChem CID: 158717245
• Molecular Formula: C22H24F3N7O2S
• Molecular Weight: 507.54 g/mol
• Exact Mass: 507.17
• IUPAC Name: [4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]-[4-[[4-pyrimidin-2-yl-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
• SMILES: C=S(C)(=O)Nc1cnn(C(=O)N2CCN(Cc3ccc(-c4ncccn4)cc3C(F)(F)F)CC2)c1
• InChI: InChI=1S/C22H24F3N7O2S/c1-35(2,34)29-18-13-28-32(15-18)21(33)31-10-8-30(9-11-31)14-17-5-4-16(12-19(17)22(23,24)25)20-26-6-3-7-27-20/h3-7,12-13,15H,1,8-11,14H2,2H3,(H,29,34)
• InChIKey: KDBUSMDGLREHSR-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 96.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.54
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]-[4-[[4-pyrimidin-2-yl-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?

The IUPAC name of [4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]-[4-[[4-pyrimidin-2-yl-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone (CID 158717245) is [4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]-[4-[[4-pyrimidin-2-yl-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone.

What is the SMILES notation for [4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]-[4-[[4-pyrimidin-2-yl-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?

The canonical SMILES for [4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]-[4-[[4-pyrimidin-2-yl-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone is C=S(C)(=O)Nc1cnn(C(=O)N2CCN(Cc3ccc(-c4ncccn4)cc3C(F)(F)F)CC2)c1.

What is the InChIKey of [4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]-[4-[[4-pyrimidin-2-yl-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?

The InChIKey is KDBUSMDGLREHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N7O2S/c1-35(2,34)29-18-13-28-32(15-18)21(33)31-10-8-30(9-11-31)14-17-5-4-16(12-19(17)22(23,24)25)20-26-6-3-7-27-20/h3-7,12-13,15H,1,8-11,14H2,2H3,(H,29,34).

What are the key properties of [4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]-[4-[[4-pyrimidin-2-yl-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?

[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]-[4-[[4-pyrimidin-2-yl-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone has a molecular weight of 507.54 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]-[4-[[4-pyrimidin-2-yl-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 158717245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).