1-(4-fluorophenyl)-6-methyl-5-[4-(2-methyltriazol-4-yl)sulfonyl-1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperazin-2-yl]indazole

C26H29F4N7O2S — CID 168812755

About 1-(4-fluorophenyl)-6-methyl-5-[4-(2-methyltriazol-4-yl)sulfonyl-1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperazin-2-yl]indazole

1-(4-fluorophenyl)-6-methyl-5-[4-(2-methyltriazol-4-yl)sulfonyl-1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperazin-2-yl]indazole (PubChem CID 168812755) has the molecular formula C26H29F4N7O2S and a molecular weight of 579.62 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-6-methyl-5-[4-(2-methyltriazol-4-yl)sulfonyl-1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperazin-2-yl]indazole.

Molecular Properties

• Compound Name: 1-(4-fluorophenyl)-6-methyl-5-[4-(2-methyltriazol-4-yl)sulfonyl-1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperazin-2-yl]indazole
• PubChem CID: 168812755
• Molecular Formula: C26H29F4N7O2S
• Molecular Weight: 579.62 g/mol
• Exact Mass: 579.20
• IUPAC Name: 1-(4-fluorophenyl)-6-methyl-5-[4-(2-methyltriazol-4-yl)sulfonyl-1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperazin-2-yl]indazole
• SMILES: Cc1cc2c(cnn2-c2ccc(F)cc2)cc1C1CN(S(=O)(=O)c2cnn(C)n2)CCN1CC(C)(C)C(F)(F)F
• InChI: InChI=1S/C26H29F4N7O2S/c1-17-11-22-18(13-32-37(22)20-7-5-19(27)6-8-20)12-21(17)23-15-36(40(38,39)24-14-31-34(4)33-24)10-9-35(23)16-25(2,3)26(28,29)30/h5-8,11-14,23H,9-10,15-16H2,1-4H3
• InChIKey: OKMIBJAAPDTAQA-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 89.15 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.62
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-6-methyl-5-[4-(2-methyltriazol-4-yl)sulfonyl-1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperazin-2-yl]indazole?

The IUPAC name of 1-(4-fluorophenyl)-6-methyl-5-[4-(2-methyltriazol-4-yl)sulfonyl-1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperazin-2-yl]indazole (CID 168812755) is 1-(4-fluorophenyl)-6-methyl-5-[4-(2-methyltriazol-4-yl)sulfonyl-1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperazin-2-yl]indazole.

What is the SMILES notation for 1-(4-fluorophenyl)-6-methyl-5-[4-(2-methyltriazol-4-yl)sulfonyl-1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperazin-2-yl]indazole?

The canonical SMILES for 1-(4-fluorophenyl)-6-methyl-5-[4-(2-methyltriazol-4-yl)sulfonyl-1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperazin-2-yl]indazole is Cc1cc2c(cnn2-c2ccc(F)cc2)cc1C1CN(S(=O)(=O)c2cnn(C)n2)CCN1CC(C)(C)C(F)(F)F.

What is the InChIKey of 1-(4-fluorophenyl)-6-methyl-5-[4-(2-methyltriazol-4-yl)sulfonyl-1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperazin-2-yl]indazole?

The InChIKey is OKMIBJAAPDTAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F4N7O2S/c1-17-11-22-18(13-32-37(22)20-7-5-19(27)6-8-20)12-21(17)23-15-36(40(38,39)24-14-31-34(4)33-24)10-9-35(23)16-25(2,3)26(28,29)30/h5-8,11-14,23H,9-10,15-16H2,1-4H3.

What are the key properties of 1-(4-fluorophenyl)-6-methyl-5-[4-(2-methyltriazol-4-yl)sulfonyl-1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperazin-2-yl]indazole?

1-(4-fluorophenyl)-6-methyl-5-[4-(2-methyltriazol-4-yl)sulfonyl-1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperazin-2-yl]indazole has a molecular weight of 579.62 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-fluorophenyl)-6-methyl-5-[4-(2-methyltriazol-4-yl)sulfonyl-1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperazin-2-yl]indazole is sourced from PubChem (CID 168812755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).