[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]-[4-[[4-(6-methyl-3-pyridinyl)-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone

C24H27F3N6O2S — CID 161237948

About [4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]-[4-[[4-(6-methyl-3-pyridinyl)-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone

[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]-[4-[[4-(6-methyl-3-pyridinyl)-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone (PubChem CID 161237948) has the molecular formula C24H27F3N6O2S and a molecular weight of 520.58 g/mol. Its IUPAC name is [4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]-[4-[[4-(6-methyl-3-pyridinyl)-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]-[4-[[4-(6-methyl-3-pyridinyl)-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
• PubChem CID: 161237948
• Molecular Formula: C24H27F3N6O2S
• Molecular Weight: 520.58 g/mol
• Exact Mass: 520.19
• IUPAC Name: [4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]-[4-[[4-(6-methyl-3-pyridinyl)-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
• SMILES: C=S(C)(=O)Nc1cnn(C(=O)N2CCN(Cc3ccc(-c4ccc(C)nc4)cc3C(F)(F)F)CC2)c1
• InChI: InChI=1S/C24H27F3N6O2S/c1-17-4-5-19(13-28-17)18-6-7-20(22(12-18)24(25,26)27)15-31-8-10-32(11-9-31)23(34)33-16-21(14-29-33)30-36(2,3)35/h4-7,12-14,16H,2,8-11,15H2,1,3H3,(H,30,35)
• InChIKey: NBVWWRJPYUDYGB-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 83.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.58
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(6-methyl-3-pyridinyl)-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?

The IUPAC name of [4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]-[4-[[4-(6-methyl-3-pyridinyl)-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone (CID 161237948) is [4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]-[4-[[4-(6-methyl-3-pyridinyl)-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-(6-methyl-3-pyridinyl)-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?

The canonical SMILES for [4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]-[4-[[4-(6-methyl-3-pyridinyl)-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone is C=S(C)(=O)Nc1cnn(C(=O)N2CCN(Cc3ccc(-c4ccc(C)nc4)cc3C(F)(F)F)CC2)c1.

What is the InChIKey of [4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]-[4-[[4-(6-methyl-3-pyridinyl)-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?

The InChIKey is NBVWWRJPYUDYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N6O2S/c1-17-4-5-19(13-28-17)18-6-7-20(22(12-18)24(25,26)27)15-31-8-10-32(11-9-31)23(34)33-16-21(14-29-33)30-36(2,3)35/h4-7,12-14,16H,2,8-11,15H2,1,3H3,(H,30,35).

What are the key properties of [4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]-[4-[[4-(6-methyl-3-pyridinyl)-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?

[4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]-[4-[[4-(6-methyl-3-pyridinyl)-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone has a molecular weight of 520.58 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]pyrazol-1-yl]-[4-[[4-(6-methyl-3-pyridinyl)-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 161237948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).