3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-1-methylsulfonylpyrrolidin-2-one

C26H24FN3O3S — CID 166916494

IUPAC3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-1-methylsulfonylpyrrolidin-2-one
SMILESCc1cc2c(cnn2-c2ccc(F)cc2)cc1C1(Cc2ccccc2)CCN(S(C)(=O)=O)C1=O
InChIInChI=1S/C26H24FN3O3S/c1-18-14-24-20(17-28-30(24)22-10-8-21(27)9-11-22)15-23(18)26(16-19-6-4-3-5-7-19)12-13-29(25(26)31)34(2,32)33/h3-11,14-15,17H,12-13,16H2,1-2H3
InChIKeyRCWFJBREAXJDCR-UHFFFAOYSA-N
MW477.56 g/mol
LogP4.15
Rot. Bonds5

About 3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-1-methylsulfonylpyrrolidin-2-one

3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-1-methylsulfonylpyrrolidin-2-one (PubChem CID 166916494) has the molecular formula C26H24FN3O3S and a molecular weight of 477.56 g/mol. Its IUPAC name is 3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-1-methylsulfonylpyrrolidin-2-one.

Molecular Properties

Compound Name3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-1-methylsulfonylpyrrolidin-2-one
PubChem CID166916494
Molecular FormulaC26H24FN3O3S
Molecular Weight477.56 g/mol
Exact Mass477.15
IUPAC Name3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-1-methylsulfonylpyrrolidin-2-one
SMILESCc1cc2c(cnn2-c2ccc(F)cc2)cc1C1(Cc2ccccc2)CCN(S(C)(=O)=O)C1=O
InChIInChI=1S/C26H24FN3O3S/c1-18-14-24-20(17-28-30(24)22-10-8-21(27)9-11-22)15-23(18)26(16-19-6-4-3-5-7-19)12-13-29(25(26)31)34(2,32)33/h3-11,14-15,17H,12-13,16H2,1-2H3
InChIKeyRCWFJBREAXJDCR-UHFFFAOYSA-N
XLogP4.15
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-1-methylsulfonylpyrrolidin-2-one?
The IUPAC name of 3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-1-methylsulfonylpyrrolidin-2-one (CID 166916494) is 3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-1-methylsulfonylpyrrolidin-2-one.
What is the SMILES notation for 3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-1-methylsulfonylpyrrolidin-2-one?
The canonical SMILES for 3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-1-methylsulfonylpyrrolidin-2-one is Cc1cc2c(cnn2-c2ccc(F)cc2)cc1C1(Cc2ccccc2)CCN(S(C)(=O)=O)C1=O.
What is the InChIKey of 3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-1-methylsulfonylpyrrolidin-2-one?
The InChIKey is RCWFJBREAXJDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN3O3S/c1-18-14-24-20(17-28-30(24)22-10-8-21(27)9-11-22)15-23(18)26(16-19-6-4-3-5-7-19)12-13-29(25(26)31)34(2,32)33/h3-11,14-15,17H,12-13,16H2,1-2H3.
What are the key properties of 3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-1-methylsulfonylpyrrolidin-2-one?
3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-1-methylsulfonylpyrrolidin-2-one has a molecular weight of 477.56 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]-1-methylsulfonylpyrrolidin-2-one is sourced from PubChem (CID 166916494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).