3-chloro-N-(4-cyclobutylpiperazin-1-yl)sulfanyl-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-4-fluoroaniline

C25H27ClF3N5S — CID 145239776

About 3-chloro-N-(4-cyclobutylpiperazin-1-yl)sulfanyl-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-4-fluoroaniline

3-chloro-N-(4-cyclobutylpiperazin-1-yl)sulfanyl-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-4-fluoroaniline (PubChem CID 145239776) has the molecular formula C25H27ClF3N5S and a molecular weight of 522.04 g/mol. Its IUPAC name is 3-chloro-N-(4-cyclobutylpiperazin-1-yl)sulfanyl-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-4-fluoroaniline.

Molecular Properties

• Compound Name: 3-chloro-N-(4-cyclobutylpiperazin-1-yl)sulfanyl-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-4-fluoroaniline
• PubChem CID: 145239776
• Molecular Formula: C25H27ClF3N5S
• Molecular Weight: 522.04 g/mol
• Exact Mass: 521.16
• IUPAC Name: 3-chloro-N-(4-cyclobutylpiperazin-1-yl)sulfanyl-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-4-fluoroaniline
• SMILES: Fc1ccc(N(Cc2ccc(C3=NN=C(C(F)F)C3)cc2)SN2CCN(C3CCC3)CC2)cc1Cl
• InChI: InChI=1S/C25H27ClF3N5S/c26-21-14-20(8-9-22(21)27)34(35-33-12-10-32(11-13-33)19-2-1-3-19)16-17-4-6-18(7-5-17)23-15-24(25(28)29)31-30-23/h4-9,14,19,25H,1-3,10-13,15-16H2
• InChIKey: VBJWMSSBKBLREP-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 34.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.04
LogP ≤ 5	6.03
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-(4-cyclobutylpiperazin-1-yl)sulfanyl-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-4-fluoroaniline?

The IUPAC name of 3-chloro-N-(4-cyclobutylpiperazin-1-yl)sulfanyl-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-4-fluoroaniline (CID 145239776) is 3-chloro-N-(4-cyclobutylpiperazin-1-yl)sulfanyl-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-4-fluoroaniline.

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

The canonical SMILES for 3-chloro-N-(4-cyclobutylpiperazin-1-yl)sulfanyl-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-4-fluoroaniline is Fc1ccc(N(Cc2ccc(C3=NN=C(C(F)F)C3)cc2)SN2CCN(C3CCC3)CC2)cc1Cl.

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

The InChIKey is VBJWMSSBKBLREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClF3N5S/c26-21-14-20(8-9-22(21)27)34(35-33-12-10-32(11-13-33)19-2-1-3-19)16-17-4-6-18(7-5-17)23-15-24(25(28)29)31-30-23/h4-9,14,19,25H,1-3,10-13,15-16H2.

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

3-chloro-N-(4-cyclobutylpiperazin-1-yl)sulfanyl-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-4-fluoroaniline has a molecular weight of 522.04 g/mol, XLogP of 6.03, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-(4-cyclobutylpiperazin-1-yl)sulfanyl-N-[[4-[5-(difluoromethyl)-4H-pyrazol-3-yl]phenyl]methyl]-4-fluoroaniline is sourced from PubChem (CID 145239776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).