4-[(2S)-4-(1-ethylpyrazol-4-yl)sulfonyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline

C26H30F4N6O2S — CID 168812805

About 4-[(2S)-4-(1-ethylpyrazol-4-yl)sulfonyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline

4-[(2S)-4-(1-ethylpyrazol-4-yl)sulfonyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline (PubChem CID 168812805) has the molecular formula C26H30F4N6O2S and a molecular weight of 566.63 g/mol. Its IUPAC name is 4-[(2S)-4-(1-ethylpyrazol-4-yl)sulfonyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline.

Molecular Properties

• Compound Name: 4-[(2S)-4-(1-ethylpyrazol-4-yl)sulfonyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline
• PubChem CID: 168812805
• Molecular Formula: C26H30F4N6O2S
• Molecular Weight: 566.63 g/mol
• Exact Mass: 566.21
• IUPAC Name: 4-[(2S)-4-(1-ethylpyrazol-4-yl)sulfonyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline
• SMILES: [H]/N=C/c1cc([C@H]2CN(S(=O)(=O)c3cnn(CC)c3)CCN2CCC(F)(F)F)c(C)cc1Nc1ccc(F)cc1
• InChI: InChI=1S/C26H30F4N6O2S/c1-3-35-16-22(15-32-35)39(37,38)36-11-10-34(9-8-26(28,29)30)25(17-36)23-13-19(14-31)24(12-18(23)2)33-21-6-4-20(27)5-7-21/h4-7,12-16,25,31,33H,3,8-11,17H2,1-2H3/b31-14+/t25-/m1/s1
• InChIKey: NOGDCNKBQZJXIG-FKFLJXRVSA-N
• XLogP: 5.09
• TPSA: 94.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.63
LogP ≤ 5	5.09
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-[(2S)-4-(1-ethylpyrazol-4-yl)sulfonyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline?

The IUPAC name of 4-[(2S)-4-(1-ethylpyrazol-4-yl)sulfonyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline (CID 168812805) is 4-[(2S)-4-(1-ethylpyrazol-4-yl)sulfonyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline.

What is the SMILES notation for 4-[(2S)-4-(1-ethylpyrazol-4-yl)sulfonyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline?

The canonical SMILES for 4-[(2S)-4-(1-ethylpyrazol-4-yl)sulfonyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline is [H]/N=C/c1cc([C@H]2CN(S(=O)(=O)c3cnn(CC)c3)CCN2CCC(F)(F)F)c(C)cc1Nc1ccc(F)cc1.

What is the InChIKey of 4-[(2S)-4-(1-ethylpyrazol-4-yl)sulfonyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline?

The InChIKey is NOGDCNKBQZJXIG-FKFLJXRVSA-N. The full InChI is InChI=1S/C26H30F4N6O2S/c1-3-35-16-22(15-32-35)39(37,38)36-11-10-34(9-8-26(28,29)30)25(17-36)23-13-19(14-31)24(12-18(23)2)33-21-6-4-20(27)5-7-21/h4-7,12-16,25,31,33H,3,8-11,17H2,1-2H3/b31-14+/t25-/m1/s1.

What are the key properties of 4-[(2S)-4-(1-ethylpyrazol-4-yl)sulfonyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline?

4-[(2S)-4-(1-ethylpyrazol-4-yl)sulfonyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline has a molecular weight of 566.63 g/mol, XLogP of 5.09, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-4-(1-ethylpyrazol-4-yl)sulfonyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline is sourced from PubChem (CID 168812805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).