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

C26H30FN7O2S — CID 168812921

IUPAC5-[(2S)-1-(cyclobutylmethyl)-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)CCN1CC1CCC1
InChIInChI=1S/C26H30FN7O2S/c1-18-12-24-20(14-29-34(24)22-8-6-21(27)7-9-22)13-23(18)25-17-33(11-10-32(25)16-19-4-3-5-19)37(35,36)26-15-28-31(2)30-26/h6-9,12-15,19,25H,3-5,10-11,16-17H2,1-2H3/t25-/m1/s1
InChIKeyCUOVDTRTHCBAIP-RUZDIDTESA-N
MW523.64 g/mol
LogP3.45
Rot. Bonds6

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

5-[(2S)-1-(cyclobutylmethyl)-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole (PubChem CID 168812921) has the molecular formula C26H30FN7O2S and a molecular weight of 523.64 g/mol. Its IUPAC name is 5-[(2S)-1-(cyclobutylmethyl)-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole.

Molecular Properties

Compound Name5-[(2S)-1-(cyclobutylmethyl)-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole
PubChem CID168812921
Molecular FormulaC26H30FN7O2S
Molecular Weight523.64 g/mol
Exact Mass523.22
IUPAC Name5-[(2S)-1-(cyclobutylmethyl)-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)CCN1CC1CCC1
InChIInChI=1S/C26H30FN7O2S/c1-18-12-24-20(14-29-34(24)22-8-6-21(27)7-9-22)13-23(18)25-17-33(11-10-32(25)16-19-4-3-5-19)37(35,36)26-15-28-31(2)30-26/h6-9,12-15,19,25H,3-5,10-11,16-17H2,1-2H3/t25-/m1/s1
InChIKeyCUOVDTRTHCBAIP-RUZDIDTESA-N
XLogP3.45
TPSA89.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.64
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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-[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
4-[(3S)-4-(cyclopentylmethyl)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]piperazin-1-yl]sulfonyl-2-methyl-1,3-thiazole
CID 168813264
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
5-[(2S)-1-benzyl-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole
CID 168813238
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,6R)-6-methyl-1-(2-methylpropyl)-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]indazole
CID 168812898
1-(4-fluorophenyl)-6-methyl-5-[(2S)-1-(2-methylpropyl)-4-pyridin-2-ylsulfonylpiperazin-2-yl]indazole
CID 168813291

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-1-(cyclobutylmethyl)-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole?
The IUPAC name of 5-[(2S)-1-(cyclobutylmethyl)-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole (CID 168812921) is 5-[(2S)-1-(cyclobutylmethyl)-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole.
What is the SMILES notation for 5-[(2S)-1-(cyclobutylmethyl)-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole?
The canonical SMILES for 5-[(2S)-1-(cyclobutylmethyl)-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)CCN1CC1CCC1.
What is the InChIKey of 5-[(2S)-1-(cyclobutylmethyl)-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole?
The InChIKey is CUOVDTRTHCBAIP-RUZDIDTESA-N. The full InChI is InChI=1S/C26H30FN7O2S/c1-18-12-24-20(14-29-34(24)22-8-6-21(27)7-9-22)13-23(18)25-17-33(11-10-32(25)16-19-4-3-5-19)37(35,36)26-15-28-31(2)30-26/h6-9,12-15,19,25H,3-5,10-11,16-17H2,1-2H3/t25-/m1/s1.
What are the key properties of 5-[(2S)-1-(cyclobutylmethyl)-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole?
5-[(2S)-1-(cyclobutylmethyl)-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole has a molecular weight of 523.64 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-1-(cyclobutylmethyl)-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole is sourced from PubChem (CID 168812921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).