4-[(2R)-4-(1,5-dimethylpyrazol-4-yl)sulfonyl-1-(3,3,3-trifluoro-2-methylpropyl)piperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline

C27H32F4N6O2S — CID 168812743

About 4-[(2R)-4-(1,5-dimethylpyrazol-4-yl)sulfonyl-1-(3,3,3-trifluoro-2-methylpropyl)piperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline

4-[(2R)-4-(1,5-dimethylpyrazol-4-yl)sulfonyl-1-(3,3,3-trifluoro-2-methylpropyl)piperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline (PubChem CID 168812743) has the molecular formula C27H32F4N6O2S and a molecular weight of 580.65 g/mol. Its IUPAC name is 4-[(2R)-4-(1,5-dimethylpyrazol-4-yl)sulfonyl-1-(3,3,3-trifluoro-2-methylpropyl)piperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline.

Molecular Properties

• Compound Name: 4-[(2R)-4-(1,5-dimethylpyrazol-4-yl)sulfonyl-1-(3,3,3-trifluoro-2-methylpropyl)piperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline
• PubChem CID: 168812743
• Molecular Formula: C27H32F4N6O2S
• Molecular Weight: 580.65 g/mol
• Exact Mass: 580.22
• IUPAC Name: 4-[(2R)-4-(1,5-dimethylpyrazol-4-yl)sulfonyl-1-(3,3,3-trifluoro-2-methylpropyl)piperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline
• SMILES: [H]/N=C/c1cc([C@@H]2CN(S(=O)(=O)c3cnn(C)c3C)CCN2CC(C)C(F)(F)F)c(C)cc1Nc1ccc(F)cc1
• InChI: InChI=1S/C27H32F4N6O2S/c1-17-11-24(34-22-7-5-21(28)6-8-22)20(13-32)12-23(17)25-16-37(10-9-36(25)15-18(2)27(29,30)31)40(38,39)26-14-33-35(4)19(26)3/h5-8,11-14,18,25,32,34H,9-10,15-16H2,1-4H3/b32-13+/t18?,25-/m0/s1
• InChIKey: ZSWXVHKNKRXMGS-LKDSSBIDSA-N
• XLogP: 5.16
• TPSA: 94.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.65
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-4-(1,5-dimethylpyrazol-4-yl)sulfonyl-1-(3,3,3-trifluoro-2-methylpropyl)piperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline?

The IUPAC name of 4-[(2R)-4-(1,5-dimethylpyrazol-4-yl)sulfonyl-1-(3,3,3-trifluoro-2-methylpropyl)piperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline (CID 168812743) is 4-[(2R)-4-(1,5-dimethylpyrazol-4-yl)sulfonyl-1-(3,3,3-trifluoro-2-methylpropyl)piperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline.

What is the SMILES notation for 4-[(2R)-4-(1,5-dimethylpyrazol-4-yl)sulfonyl-1-(3,3,3-trifluoro-2-methylpropyl)piperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline?

The canonical SMILES for 4-[(2R)-4-(1,5-dimethylpyrazol-4-yl)sulfonyl-1-(3,3,3-trifluoro-2-methylpropyl)piperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline is [H]/N=C/c1cc([C@@H]2CN(S(=O)(=O)c3cnn(C)c3C)CCN2CC(C)C(F)(F)F)c(C)cc1Nc1ccc(F)cc1.

What is the InChIKey of 4-[(2R)-4-(1,5-dimethylpyrazol-4-yl)sulfonyl-1-(3,3,3-trifluoro-2-methylpropyl)piperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline?

The InChIKey is ZSWXVHKNKRXMGS-LKDSSBIDSA-N. The full InChI is InChI=1S/C27H32F4N6O2S/c1-17-11-24(34-22-7-5-21(28)6-8-22)20(13-32)12-23(17)25-16-37(10-9-36(25)15-18(2)27(29,30)31)40(38,39)26-14-33-35(4)19(26)3/h5-8,11-14,18,25,32,34H,9-10,15-16H2,1-4H3/b32-13+/t18?,25-/m0/s1.

What are the key properties of 4-[(2R)-4-(1,5-dimethylpyrazol-4-yl)sulfonyl-1-(3,3,3-trifluoro-2-methylpropyl)piperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline?

4-[(2R)-4-(1,5-dimethylpyrazol-4-yl)sulfonyl-1-(3,3,3-trifluoro-2-methylpropyl)piperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline has a molecular weight of 580.65 g/mol, XLogP of 5.16, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2R)-4-(1,5-dimethylpyrazol-4-yl)sulfonyl-1-(3,3,3-trifluoro-2-methylpropyl)piperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline is sourced from PubChem (CID 168812743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).