3-chloro-N-[2-(4-cyclobutylpiperazin-1-yl)ethylsulfanyl]-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-4-fluoroaniline

C27H30ClF4N5S — CID 145239129

About 3-chloro-N-[2-(4-cyclobutylpiperazin-1-yl)ethylsulfanyl]-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-4-fluoroaniline

3-chloro-N-[2-(4-cyclobutylpiperazin-1-yl)ethylsulfanyl]-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-4-fluoroaniline (PubChem CID 145239129) has the molecular formula C27H30ClF4N5S and a molecular weight of 568.08 g/mol. Its IUPAC name is 3-chloro-N-[2-(4-cyclobutylpiperazin-1-yl)ethylsulfanyl]-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-4-fluoroaniline.

Molecular Properties

• Compound Name: 3-chloro-N-[2-(4-cyclobutylpiperazin-1-yl)ethylsulfanyl]-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-4-fluoroaniline
• PubChem CID: 145239129
• Molecular Formula: C27H30ClF4N5S
• Molecular Weight: 568.08 g/mol
• Exact Mass: 567.18
• IUPAC Name: 3-chloro-N-[2-(4-cyclobutylpiperazin-1-yl)ethylsulfanyl]-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-4-fluoroaniline
• SMILES: Fc1ccc(N(Cc2ccc(C3=NN=C(C(F)F)C3)cc2F)SCCN2CCN(C3CCC3)CC2)cc1Cl
• InChI: InChI=1S/C27H30ClF4N5S/c28-22-15-21(6-7-23(22)29)37(38-13-12-35-8-10-36(11-9-35)20-2-1-3-20)17-19-5-4-18(14-24(19)30)25-16-26(27(31)32)34-33-25/h4-7,14-15,20,27H,1-3,8-13,16-17H2
• InChIKey: SSYTXAPBZVVDDB-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 34.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.08
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(4-cyclobutylpiperazin-1-yl)ethylsulfanyl]-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-4-fluoroaniline?

The IUPAC name of 3-chloro-N-[2-(4-cyclobutylpiperazin-1-yl)ethylsulfanyl]-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-4-fluoroaniline (CID 145239129) is 3-chloro-N-[2-(4-cyclobutylpiperazin-1-yl)ethylsulfanyl]-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-4-fluoroaniline.

What is the SMILES notation for 3-chloro-N-[2-(4-cyclobutylpiperazin-1-yl)ethylsulfanyl]-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-4-fluoroaniline?

The canonical SMILES for 3-chloro-N-[2-(4-cyclobutylpiperazin-1-yl)ethylsulfanyl]-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-4-fluoroaniline is Fc1ccc(N(Cc2ccc(C3=NN=C(C(F)F)C3)cc2F)SCCN2CCN(C3CCC3)CC2)cc1Cl.

What is the InChIKey of 3-chloro-N-[2-(4-cyclobutylpiperazin-1-yl)ethylsulfanyl]-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-4-fluoroaniline?

The InChIKey is SSYTXAPBZVVDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClF4N5S/c28-22-15-21(6-7-23(22)29)37(38-13-12-35-8-10-36(11-9-35)20-2-1-3-20)17-19-5-4-18(14-24(19)30)25-16-26(27(31)32)34-33-25/h4-7,14-15,20,27H,1-3,8-13,16-17H2.

What are the key properties of 3-chloro-N-[2-(4-cyclobutylpiperazin-1-yl)ethylsulfanyl]-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-4-fluoroaniline?

3-chloro-N-[2-(4-cyclobutylpiperazin-1-yl)ethylsulfanyl]-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-4-fluoroaniline has a molecular weight of 568.08 g/mol, XLogP of 6.26, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[2-(4-cyclobutylpiperazin-1-yl)ethylsulfanyl]-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]-2-fluorophenyl]methyl]-4-fluoroaniline is sourced from PubChem (CID 145239129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).