N-(4-cyclobutylpiperazin-1-yl)sulfanyl-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]aniline;methane

C25H32F2N6S — CID 145239765

About N-(4-cyclobutylpiperazin-1-yl)sulfanyl-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]aniline;methane

N-(4-cyclobutylpiperazin-1-yl)sulfanyl-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]aniline;methane (PubChem CID 145239765) has the molecular formula C25H32F2N6S and a molecular weight of 486.64 g/mol. Its IUPAC name is N-(4-cyclobutylpiperazin-1-yl)sulfanyl-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]aniline;methane.

Molecular Properties

• Compound Name: N-(4-cyclobutylpiperazin-1-yl)sulfanyl-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]aniline;methane
• PubChem CID: 145239765
• Molecular Formula: C25H32F2N6S
• Molecular Weight: 486.64 g/mol
• Exact Mass: 486.24
• IUPAC Name: N-(4-cyclobutylpiperazin-1-yl)sulfanyl-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]aniline;methane
• SMILES: C.FC(F)C1=NN=C(c2ccc(CN(SN3CCN(C4CCC4)CC3)c3ccccc3)nc2)C1
• InChI: InChI=1S/C24H28F2N6S.CH4/c25-24(26)23-15-22(28-29-23)18-9-10-19(27-16-18)17-32(21-5-2-1-3-6-21)33-31-13-11-30(12-14-31)20-7-4-8-20;/h1-3,5-6,9-10,16,20,24H,4,7-8,11-15,17H2;1H4
• InChIKey: YOXHKUQTCDSHMP-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 47.33 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.64
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-cyclobutylpiperazin-1-yl)sulfanyl-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]aniline;methane?

The IUPAC name of N-(4-cyclobutylpiperazin-1-yl)sulfanyl-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]aniline;methane (CID 145239765) is N-(4-cyclobutylpiperazin-1-yl)sulfanyl-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]aniline;methane.

What is the SMILES notation for N-(4-cyclobutylpiperazin-1-yl)sulfanyl-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]aniline;methane?

The canonical SMILES for N-(4-cyclobutylpiperazin-1-yl)sulfanyl-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]aniline;methane is C.FC(F)C1=NN=C(c2ccc(CN(SN3CCN(C4CCC4)CC3)c3ccccc3)nc2)C1.

What is the InChIKey of N-(4-cyclobutylpiperazin-1-yl)sulfanyl-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]aniline;methane?

The InChIKey is YOXHKUQTCDSHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N6S.CH4/c25-24(26)23-15-22(28-29-23)18-9-10-19(27-16-18)17-32(21-5-2-1-3-6-21)33-31-13-11-30(12-14-31)20-7-4-8-20;/h1-3,5-6,9-10,16,20,24H,4,7-8,11-15,17H2;1H4.

What are the key properties of N-(4-cyclobutylpiperazin-1-yl)sulfanyl-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]aniline;methane?

N-(4-cyclobutylpiperazin-1-yl)sulfanyl-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]aniline;methane has a molecular weight of 486.64 g/mol, XLogP of 5.27, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-cyclobutylpiperazin-1-yl)sulfanyl-N-[[5-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-pyridinyl]methyl]aniline;methane is sourced from PubChem (CID 145239765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).