4-[(2S)-1-[(3,3-difluorocyclobutyl)methyl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline

C26H30F3N7O2S — CID 168813185

About 4-[(2S)-1-[(3,3-difluorocyclobutyl)methyl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline

4-[(2S)-1-[(3,3-difluorocyclobutyl)methyl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline (PubChem CID 168813185) has the molecular formula C26H30F3N7O2S and a molecular weight of 561.63 g/mol. Its IUPAC name is 4-[(2S)-1-[(3,3-difluorocyclobutyl)methyl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline.

Molecular Properties

• Compound Name: 4-[(2S)-1-[(3,3-difluorocyclobutyl)methyl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline
• PubChem CID: 168813185
• Molecular Formula: C26H30F3N7O2S
• Molecular Weight: 561.63 g/mol
• Exact Mass: 561.21
• IUPAC Name: 4-[(2S)-1-[(3,3-difluorocyclobutyl)methyl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline
• SMILES: [H]/N=C/c1cc([C@H]2CN(S(=O)(=O)c3cnn(C)n3)CCN2CC2CC(F)(F)C2)c(C)cc1Nc1ccc(F)cc1
• InChI: InChI=1S/C26H30F3N7O2S/c1-17-9-23(32-21-5-3-20(27)4-6-21)19(13-30)10-22(17)24-16-36(39(37,38)25-14-31-34(2)33-25)8-7-35(24)15-18-11-26(28,29)12-18/h3-6,9-10,13-14,18,24,30,32H,7-8,11-12,15-16H2,1-2H3/b30-13+/t24-/m1/s1
• InChIKey: YSAONDCQNSXSQA-COWWJRFYSA-N
• XLogP: 4.10
• TPSA: 107.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.63
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-1-[(3,3-difluorocyclobutyl)methyl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline?

The IUPAC name of 4-[(2S)-1-[(3,3-difluorocyclobutyl)methyl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline (CID 168813185) is 4-[(2S)-1-[(3,3-difluorocyclobutyl)methyl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline.

What is the SMILES notation for 4-[(2S)-1-[(3,3-difluorocyclobutyl)methyl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline?

The canonical SMILES for 4-[(2S)-1-[(3,3-difluorocyclobutyl)methyl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline is [H]/N=C/c1cc([C@H]2CN(S(=O)(=O)c3cnn(C)n3)CCN2CC2CC(F)(F)C2)c(C)cc1Nc1ccc(F)cc1.

What is the InChIKey of 4-[(2S)-1-[(3,3-difluorocyclobutyl)methyl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline?

The InChIKey is YSAONDCQNSXSQA-COWWJRFYSA-N. The full InChI is InChI=1S/C26H30F3N7O2S/c1-17-9-23(32-21-5-3-20(27)4-6-21)19(13-30)10-22(17)24-16-36(39(37,38)25-14-31-34(2)33-25)8-7-35(24)15-18-11-26(28,29)12-18/h3-6,9-10,13-14,18,24,30,32H,7-8,11-12,15-16H2,1-2H3/b30-13+/t24-/m1/s1.

What are the key properties of 4-[(2S)-1-[(3,3-difluorocyclobutyl)methyl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline?

4-[(2S)-1-[(3,3-difluorocyclobutyl)methyl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline has a molecular weight of 561.63 g/mol, XLogP of 4.10, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-1-[(3,3-difluorocyclobutyl)methyl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline is sourced from PubChem (CID 168813185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).