N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-[methylidene-(4-methylsulfanylpiperazin-1-yl)-λ4-sulfanyl]aniline

C23H26F3N5S2 — CID 145239862

About N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-[methylidene-(4-methylsulfanylpiperazin-1-yl)-λ4-sulfanyl]aniline

N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-[methylidene-(4-methylsulfanylpiperazin-1-yl)-λ4-sulfanyl]aniline (PubChem CID 145239862) has the molecular formula C23H26F3N5S2 and a molecular weight of 493.62 g/mol. Its IUPAC name is N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-[methylidene-(4-methylsulfanylpiperazin-1-yl)-λ4-sulfanyl]aniline.

Molecular Properties

• Compound Name: N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-[methylidene-(4-methylsulfanylpiperazin-1-yl)-λ4-sulfanyl]aniline
• PubChem CID: 145239862
• Molecular Formula: C23H26F3N5S2
• Molecular Weight: 493.62 g/mol
• Exact Mass: 493.16
• IUPAC Name: N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-[methylidene-(4-methylsulfanylpiperazin-1-yl)-λ4-sulfanyl]aniline
• SMILES: C=S(N1CCN(SC)CC1)N(Cc1ccc(C2=NN=C(C(F)F)C2)cc1F)c1ccccc1
• InChI: InChI=1S/C23H26F3N5S2/c1-32-29-10-12-30(13-11-29)33(2)31(19-6-4-3-5-7-19)16-18-9-8-17(14-20(18)24)21-15-22(23(25)26)28-27-21/h3-9,14,23H,2,10-13,15-16H2,1H3
• InChIKey: YSFPZLUUMPYZDK-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 34.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.62
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-[methylidene-(4-methylsulfanylpiperazin-1-yl)-λ4-sulfanyl]aniline?

The IUPAC name of N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-[methylidene-(4-methylsulfanylpiperazin-1-yl)-λ4-sulfanyl]aniline (CID 145239862) is N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-[methylidene-(4-methylsulfanylpiperazin-1-yl)-λ4-sulfanyl]aniline.

What is the SMILES notation for N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-[methylidene-(4-methylsulfanylpiperazin-1-yl)-λ4-sulfanyl]aniline?

The canonical SMILES for N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-[methylidene-(4-methylsulfanylpiperazin-1-yl)-λ4-sulfanyl]aniline is C=S(N1CCN(SC)CC1)N(Cc1ccc(C2=NN=C(C(F)F)C2)cc1F)c1ccccc1.

What is the InChIKey of N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-[methylidene-(4-methylsulfanylpiperazin-1-yl)-λ4-sulfanyl]aniline?

The InChIKey is YSFPZLUUMPYZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N5S2/c1-32-29-10-12-30(13-11-29)33(2)31(19-6-4-3-5-7-19)16-18-9-8-17(14-20(18)24)21-15-22(23(25)26)28-27-21/h3-9,14,23H,2,10-13,15-16H2,1H3.

What are the key properties of N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-[methylidene-(4-methylsulfanylpiperazin-1-yl)-λ4-sulfanyl]aniline?

N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-[methylidene-(4-methylsulfanylpiperazin-1-yl)-λ4-sulfanyl]aniline has a molecular weight of 493.62 g/mol, XLogP of 5.07, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-N-[methylidene-(4-methylsulfanylpiperazin-1-yl)-λ4-sulfanyl]aniline is sourced from PubChem (CID 145239862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).