1-(4-fluorophenyl)-6-methyl-5-[(2S,6R)-6-methyl-1-(2-methylpropyl)-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]indazole

C26H32FN7O2S — CID 168812898

IUPAC1-(4-fluorophenyl)-6-methyl-5-[(2S,6R)-6-methyl-1-(2-methylpropyl)-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]indazole
SMILESCc1cc2c(cnn2-c2ccc(F)cc2)cc1[C@H]1CN(S(=O)(=O)c2cnn(C)n2)C[C@@H](C)N1CC(C)C
InChIInChI=1S/C26H32FN7O2S/c1-17(2)14-33-19(4)15-32(37(35,36)26-13-28-31(5)30-26)16-25(33)23-11-20-12-29-34(24(20)10-18(23)3)22-8-6-21(27)7-9-22/h6-13,17,19,25H,14-16H2,1-5H3/t19-,25-/m1/s1
InChIKeyNOOVODFUJUSLKI-KBMIEXCESA-N
MW525.65 g/mol
LogP3.69
Rot. Bonds6

About 1-(4-fluorophenyl)-6-methyl-5-[(2S,6R)-6-methyl-1-(2-methylpropyl)-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]indazole

1-(4-fluorophenyl)-6-methyl-5-[(2S,6R)-6-methyl-1-(2-methylpropyl)-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]indazole (PubChem CID 168812898) has the molecular formula C26H32FN7O2S and a molecular weight of 525.65 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-6-methyl-5-[(2S,6R)-6-methyl-1-(2-methylpropyl)-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]indazole.

Molecular Properties

Compound Name1-(4-fluorophenyl)-6-methyl-5-[(2S,6R)-6-methyl-1-(2-methylpropyl)-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]indazole
PubChem CID168812898
Molecular FormulaC26H32FN7O2S
Molecular Weight525.65 g/mol
Exact Mass525.23
IUPAC Name1-(4-fluorophenyl)-6-methyl-5-[(2S,6R)-6-methyl-1-(2-methylpropyl)-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]indazole
SMILESCc1cc2c(cnn2-c2ccc(F)cc2)cc1[C@H]1CN(S(=O)(=O)c2cnn(C)n2)C[C@@H](C)N1CC(C)C
InChIInChI=1S/C26H32FN7O2S/c1-17(2)14-33-19(4)15-32(37(35,36)26-13-28-31(5)30-26)16-25(33)23-11-20-12-29-34(24(20)10-18(23)3)22-8-6-21(27)7-9-22/h6-13,17,19,25H,14-16H2,1-5H3/t19-,25-/m1/s1
InChIKeyNOOVODFUJUSLKI-KBMIEXCESA-N
XLogP3.69
TPSA89.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.65
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-(4-fluorophenyl)-6-methyl-5-[1-(2-methylpropyl)-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]indazole
CID 168813134
6-fluoro-1-(4-fluorophenyl)-5-[1-(2-methylpropyl)-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]indazole
CID 168813143
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-[(2S)-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]indazole
CID 168813243
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)-6-methyl-5-[(2S)-1-(2-methylpropyl)-4-pyridin-2-ylsulfonylpiperazin-2-yl]indazole
CID 168813291
1-(4-fluorophenyl)-5-[(2R)-1-(3-methoxycyclobutyl)-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-6-methylindazole
CID 168813115
4-[[(2R)-2-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-1-yl]methyl]pyrrolidin-2-one
CID 168812830
4-[(3R)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methylpropyl)piperazin-1-yl]sulfonyl-2-methyl-1,3-thiazole
CID 168812920

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-6-methyl-5-[(2S,6R)-6-methyl-1-(2-methylpropyl)-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]indazole?
The IUPAC name of 1-(4-fluorophenyl)-6-methyl-5-[(2S,6R)-6-methyl-1-(2-methylpropyl)-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]indazole (CID 168812898) is 1-(4-fluorophenyl)-6-methyl-5-[(2S,6R)-6-methyl-1-(2-methylpropyl)-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]indazole.
What is the SMILES notation for 1-(4-fluorophenyl)-6-methyl-5-[(2S,6R)-6-methyl-1-(2-methylpropyl)-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]indazole?
The canonical SMILES for 1-(4-fluorophenyl)-6-methyl-5-[(2S,6R)-6-methyl-1-(2-methylpropyl)-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]indazole is Cc1cc2c(cnn2-c2ccc(F)cc2)cc1[C@H]1CN(S(=O)(=O)c2cnn(C)n2)C[C@@H](C)N1CC(C)C.
What is the InChIKey of 1-(4-fluorophenyl)-6-methyl-5-[(2S,6R)-6-methyl-1-(2-methylpropyl)-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]indazole?
The InChIKey is NOOVODFUJUSLKI-KBMIEXCESA-N. The full InChI is InChI=1S/C26H32FN7O2S/c1-17(2)14-33-19(4)15-32(37(35,36)26-13-28-31(5)30-26)16-25(33)23-11-20-12-29-34(24(20)10-18(23)3)22-8-6-21(27)7-9-22/h6-13,17,19,25H,14-16H2,1-5H3/t19-,25-/m1/s1.
What are the key properties of 1-(4-fluorophenyl)-6-methyl-5-[(2S,6R)-6-methyl-1-(2-methylpropyl)-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]indazole?
1-(4-fluorophenyl)-6-methyl-5-[(2S,6R)-6-methyl-1-(2-methylpropyl)-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]indazole has a molecular weight of 525.65 g/mol, XLogP of 3.69, 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-[(2S,6R)-6-methyl-1-(2-methylpropyl)-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]indazole is sourced from PubChem (CID 168812898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).