5-[(2S)-1-benzyl-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole

C28H28FN7O2S — CID 168813238

IUPAC5-[(2S)-1-benzyl-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole
SMILESCc1cc2c(cnn2-c2ccc(F)cc2)cc1[C@H]1CN(S(=O)(=O)c2cnn(C)n2)CCN1Cc1ccccc1
InChIInChI=1S/C28H28FN7O2S/c1-20-14-26-22(16-31-36(26)24-10-8-23(29)9-11-24)15-25(20)27-19-35(39(37,38)28-17-30-33(2)32-28)13-12-34(27)18-21-6-4-3-5-7-21/h3-11,14-17,27H,12-13,18-19H2,1-2H3/t27-/m1/s1
InChIKeySWFPCJMBRZTEAN-HHHXNRCGSA-N
MW545.64 g/mol
LogP3.85
Rot. Bonds6

About 5-[(2S)-1-benzyl-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole

5-[(2S)-1-benzyl-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole (PubChem CID 168813238) has the molecular formula C28H28FN7O2S and a molecular weight of 545.64 g/mol. Its IUPAC name is 5-[(2S)-1-benzyl-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole.

Molecular Properties

Compound Name5-[(2S)-1-benzyl-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole
PubChem CID168813238
Molecular FormulaC28H28FN7O2S
Molecular Weight545.64 g/mol
Exact Mass545.20
IUPAC Name5-[(2S)-1-benzyl-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole
SMILESCc1cc2c(cnn2-c2ccc(F)cc2)cc1[C@H]1CN(S(=O)(=O)c2cnn(C)n2)CCN1Cc1ccccc1
InChIInChI=1S/C28H28FN7O2S/c1-20-14-26-22(16-31-36(26)24-10-8-23(29)9-11-24)15-25(20)27-19-35(39(37,38)28-17-30-33(2)32-28)13-12-34(27)18-21-6-4-3-5-7-21/h3-11,14-17,27H,12-13,18-19H2,1-2H3/t27-/m1/s1
InChIKeySWFPCJMBRZTEAN-HHHXNRCGSA-N
XLogP3.85
TPSA89.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.64
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

5-[(2R)-1-benzyl-4-methylsulfonylpiperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole
CID 168813101
1-(4-fluorophenyl)-6-methyl-5-[1-(2-methylpropyl)-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]indazole
CID 168813134
1-[(2R)-2-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-1-yl]propan-2-one
CID 168813207
5-[(2S)-1-(cyclobutylmethyl)-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole
CID 168812921
1-(4-fluorophenyl)-6-methyl-5-[(2R)-4-(2-methyltriazol-4-yl)sulfonyl-1-(3,3,3-trifluoro-2,2-dimethylpropyl)piperazin-2-yl]indazole
CID 168812810
4-[[(2R)-2-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-1-yl]methyl]pyrrolidin-2-one
CID 168812830
1-(4-fluorophenyl)-6-methyl-5-[(2S)-4-(2-methyltriazol-4-yl)sulfonyl-1-(oxetan-3-yl)piperazin-2-yl]indazole
CID 168812942
1-(4-fluorophenyl)-5-[(2R)-1-(3-methoxycyclobutyl)-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-6-methylindazole
CID 168813115
6-fluoro-1-(4-fluorophenyl)-5-[1-(2-methylpropyl)-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]indazole
CID 168813143
1-(4-fluorophenyl)-6-methyl-5-[(2S)-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]indazole
CID 168813243
1-(4-fluorophenyl)-6-methyl-5-[(2S)-1-(2-methylpropyl)-4-pyridin-2-ylsulfonylpiperazin-2-yl]indazole
CID 168813291
5-(1-benzyl-4-methylsulfanylpiperazin-2-yl)-1-(4-fluorophenyl)-6-methylindazole
CID 168961526

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-1-benzyl-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole?
The IUPAC name of 5-[(2S)-1-benzyl-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole (CID 168813238) is 5-[(2S)-1-benzyl-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole.
What is the SMILES notation for 5-[(2S)-1-benzyl-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole?
The canonical SMILES for 5-[(2S)-1-benzyl-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole is Cc1cc2c(cnn2-c2ccc(F)cc2)cc1[C@H]1CN(S(=O)(=O)c2cnn(C)n2)CCN1Cc1ccccc1.
What is the InChIKey of 5-[(2S)-1-benzyl-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole?
The InChIKey is SWFPCJMBRZTEAN-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H28FN7O2S/c1-20-14-26-22(16-31-36(26)24-10-8-23(29)9-11-24)15-25(20)27-19-35(39(37,38)28-17-30-33(2)32-28)13-12-34(27)18-21-6-4-3-5-7-21/h3-11,14-17,27H,12-13,18-19H2,1-2H3/t27-/m1/s1.
What are the key properties of 5-[(2S)-1-benzyl-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole?
5-[(2S)-1-benzyl-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole has a molecular weight of 545.64 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-1-benzyl-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole is sourced from PubChem (CID 168813238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).