4-[[(2R)-2-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-1-yl]methyl]pyrrolidin-2-one

C26H29FN8O3S — CID 168812830

IUPAC4-[[(2R)-2-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-1-yl]methyl]pyrrolidin-2-one
SMILESCc1cc2c(cnn2-c2ccc(F)cc2)cc1[C@@H]1CN(S(=O)(=O)c2cnn(C)n2)CCN1CC1CNC(=O)C1
InChIInChI=1S/C26H29FN8O3S/c1-17-9-23-19(13-30-35(23)21-5-3-20(27)4-6-21)11-22(17)24-16-34(39(37,38)26-14-29-32(2)31-26)8-7-33(24)15-18-10-25(36)28-12-18/h3-6,9,11,13-14,18,24H,7-8,10,12,15-16H2,1-2H3,(H,28,36)/t18?,24-/m0/s1
InChIKeyRQFMGHFOZWMTTI-LUTIACGYSA-N
MW552.64 g/mol
LogP1.79
Rot. Bonds6

About 4-[[(2R)-2-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-1-yl]methyl]pyrrolidin-2-one

4-[[(2R)-2-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-1-yl]methyl]pyrrolidin-2-one (PubChem CID 168812830) has the molecular formula C26H29FN8O3S and a molecular weight of 552.64 g/mol. Its IUPAC name is 4-[[(2R)-2-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-1-yl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-[[(2R)-2-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-1-yl]methyl]pyrrolidin-2-one
PubChem CID168812830
Molecular FormulaC26H29FN8O3S
Molecular Weight552.64 g/mol
Exact Mass552.21
IUPAC Name4-[[(2R)-2-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-1-yl]methyl]pyrrolidin-2-one
SMILESCc1cc2c(cnn2-c2ccc(F)cc2)cc1[C@@H]1CN(S(=O)(=O)c2cnn(C)n2)CCN1CC1CNC(=O)C1
InChIInChI=1S/C26H29FN8O3S/c1-17-9-23-19(13-30-35(23)21-5-3-20(27)4-6-21)11-22(17)24-16-34(39(37,38)26-14-29-32(2)31-26)8-7-33(24)15-18-10-25(36)28-12-18/h3-6,9,11,13-14,18,24H,7-8,10,12,15-16H2,1-2H3,(H,28,36)/t18?,24-/m0/s1
InChIKeyRQFMGHFOZWMTTI-LUTIACGYSA-N
XLogP1.79
TPSA118.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.64
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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-[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
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
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-[(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 4-[[(2R)-2-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-1-yl]methyl]pyrrolidin-2-one?
The IUPAC name of 4-[[(2R)-2-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-1-yl]methyl]pyrrolidin-2-one (CID 168812830) is 4-[[(2R)-2-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-1-yl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 4-[[(2R)-2-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-1-yl]methyl]pyrrolidin-2-one?
The canonical SMILES for 4-[[(2R)-2-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-1-yl]methyl]pyrrolidin-2-one is Cc1cc2c(cnn2-c2ccc(F)cc2)cc1[C@@H]1CN(S(=O)(=O)c2cnn(C)n2)CCN1CC1CNC(=O)C1.
What is the InChIKey of 4-[[(2R)-2-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-1-yl]methyl]pyrrolidin-2-one?
The InChIKey is RQFMGHFOZWMTTI-LUTIACGYSA-N. The full InChI is InChI=1S/C26H29FN8O3S/c1-17-9-23-19(13-30-35(23)21-5-3-20(27)4-6-21)11-22(17)24-16-34(39(37,38)26-14-29-32(2)31-26)8-7-33(24)15-18-10-25(36)28-12-18/h3-6,9,11,13-14,18,24H,7-8,10,12,15-16H2,1-2H3,(H,28,36)/t18?,24-/m0/s1.
What are the key properties of 4-[[(2R)-2-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-1-yl]methyl]pyrrolidin-2-one?
4-[[(2R)-2-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-1-yl]methyl]pyrrolidin-2-one has a molecular weight of 552.64 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-2-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-1-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 168812830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).