5-[(2R)-1-benzyl-4-methylsulfonylpiperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole

C26H27FN4O2S — CID 168813101

IUPAC5-[(2R)-1-benzyl-4-methylsulfonylpiperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole
SMILESCc1cc2c(cnn2-c2ccc(F)cc2)cc1[C@@H]1CN(S(C)(=O)=O)CCN1Cc1ccccc1
InChIInChI=1S/C26H27FN4O2S/c1-19-14-25-21(16-28-31(25)23-10-8-22(27)9-11-23)15-24(19)26-18-30(34(2,32)33)13-12-29(26)17-20-6-4-3-5-7-20/h3-11,14-16,26H,12-13,17-18H2,1-2H3/t26-/m0/s1
InChIKeyYAAQBFRWPZAPBJ-SANMLTNESA-N
MW478.59 g/mol
LogP4.29
Rot. Bonds5

About 5-[(2R)-1-benzyl-4-methylsulfonylpiperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole

5-[(2R)-1-benzyl-4-methylsulfonylpiperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole (PubChem CID 168813101) has the molecular formula C26H27FN4O2S and a molecular weight of 478.59 g/mol. Its IUPAC name is 5-[(2R)-1-benzyl-4-methylsulfonylpiperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole.

Molecular Properties

Compound Name5-[(2R)-1-benzyl-4-methylsulfonylpiperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole
PubChem CID168813101
Molecular FormulaC26H27FN4O2S
Molecular Weight478.59 g/mol
Exact Mass478.18
IUPAC Name5-[(2R)-1-benzyl-4-methylsulfonylpiperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole
SMILESCc1cc2c(cnn2-c2ccc(F)cc2)cc1[C@@H]1CN(S(C)(=O)=O)CCN1Cc1ccccc1
InChIInChI=1S/C26H27FN4O2S/c1-19-14-25-21(16-28-31(25)23-10-8-22(27)9-11-23)15-24(19)26-18-30(34(2,32)33)13-12-29(26)17-20-6-4-3-5-7-20/h3-11,14-16,26H,12-13,17-18H2,1-2H3/t26-/m0/s1
InChIKeyYAAQBFRWPZAPBJ-SANMLTNESA-N
XLogP4.29
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(2S)-1-benzyl-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole
CID 168813238
5-(1-benzyl-4-methylsulfanylpiperazin-2-yl)-1-(4-fluorophenyl)-6-methylindazole
CID 168961526
1-(4-fluorophenyl)-6-methyl-5-[(2S)-1-(2-methylpropyl)-4-(2-methylpropylsulfonyl)piperazin-2-yl]indazole
CID 168812766
1-(4-fluorophenyl)-6-methyl-5-[(2S)-1-(2-methylpropyl)-4-pyridin-2-ylsulfonylpiperazin-2-yl]indazole
CID 168813291
(3S)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-N,N-dimethyl-4-(3,3,3-trifluoropropyl)piperazine-1-sulfonamide
CID 168812762
1-(4-fluorophenyl)-5-[4-(2-methoxyethylsulfonyl)-1-(2-methylpropyl)piperazin-2-yl]-6-methylindazole
CID 168961552
5-[(3S)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methylpropyl)piperazin-1-yl]sulfonyl-1,3-thiazole
CID 168813156
5-[(3R)-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-4-(2-methylpropyl)piperazin-1-yl]sulfonyl-2-methyl-1,3-thiazole
CID 168813163
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
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 5-[(2R)-1-benzyl-4-methylsulfonylpiperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole?
The IUPAC name of 5-[(2R)-1-benzyl-4-methylsulfonylpiperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole (CID 168813101) is 5-[(2R)-1-benzyl-4-methylsulfonylpiperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole.
What is the SMILES notation for 5-[(2R)-1-benzyl-4-methylsulfonylpiperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole?
The canonical SMILES for 5-[(2R)-1-benzyl-4-methylsulfonylpiperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole is Cc1cc2c(cnn2-c2ccc(F)cc2)cc1[C@@H]1CN(S(C)(=O)=O)CCN1Cc1ccccc1.
What is the InChIKey of 5-[(2R)-1-benzyl-4-methylsulfonylpiperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole?
The InChIKey is YAAQBFRWPZAPBJ-SANMLTNESA-N. The full InChI is InChI=1S/C26H27FN4O2S/c1-19-14-25-21(16-28-31(25)23-10-8-22(27)9-11-23)15-24(19)26-18-30(34(2,32)33)13-12-29(26)17-20-6-4-3-5-7-20/h3-11,14-16,26H,12-13,17-18H2,1-2H3/t26-/m0/s1.
What are the key properties of 5-[(2R)-1-benzyl-4-methylsulfonylpiperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole?
5-[(2R)-1-benzyl-4-methylsulfonylpiperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole has a molecular weight of 478.59 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-1-benzyl-4-methylsulfonylpiperazin-2-yl]-1-(4-fluorophenyl)-6-methylindazole is sourced from PubChem (CID 168813101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).