5-(3-benzyl-1-methylsulfonylpyrrolidin-3-yl)-1-(4-fluorophenyl)-6-methylindazole

C26H26FN3O2S — CID 166917126

IUPAC5-(3-benzyl-1-methylsulfonylpyrrolidin-3-yl)-1-(4-fluorophenyl)-6-methylindazole
SMILESCc1cc2c(cnn2-c2ccc(F)cc2)cc1C1(Cc2ccccc2)CCN(S(C)(=O)=O)C1
InChIInChI=1S/C26H26FN3O2S/c1-19-14-25-21(17-28-30(25)23-10-8-22(27)9-11-23)15-24(19)26(16-20-6-4-3-5-7-20)12-13-29(18-26)33(2,31)32/h3-11,14-15,17H,12-13,16,18H2,1-2H3
InChIKeyDGBCTUKRGMXWPW-UHFFFAOYSA-N
MW463.58 g/mol
LogP4.62
Rot. Bonds5

About 5-(3-benzyl-1-methylsulfonylpyrrolidin-3-yl)-1-(4-fluorophenyl)-6-methylindazole

5-(3-benzyl-1-methylsulfonylpyrrolidin-3-yl)-1-(4-fluorophenyl)-6-methylindazole (PubChem CID 166917126) has the molecular formula C26H26FN3O2S and a molecular weight of 463.58 g/mol. Its IUPAC name is 5-(3-benzyl-1-methylsulfonylpyrrolidin-3-yl)-1-(4-fluorophenyl)-6-methylindazole.

Molecular Properties

Compound Name5-(3-benzyl-1-methylsulfonylpyrrolidin-3-yl)-1-(4-fluorophenyl)-6-methylindazole
PubChem CID166917126
Molecular FormulaC26H26FN3O2S
Molecular Weight463.58 g/mol
Exact Mass463.17
IUPAC Name5-(3-benzyl-1-methylsulfonylpyrrolidin-3-yl)-1-(4-fluorophenyl)-6-methylindazole
SMILESCc1cc2c(cnn2-c2ccc(F)cc2)cc1C1(Cc2ccccc2)CCN(S(C)(=O)=O)C1
InChIInChI=1S/C26H26FN3O2S/c1-19-14-25-21(17-28-30(25)23-10-8-22(27)9-11-23)15-24(19)26(16-20-6-4-3-5-7-20)12-13-29(18-26)33(2,31)32/h3-11,14-15,17H,12-13,16,18H2,1-2H3
InChIKeyDGBCTUKRGMXWPW-UHFFFAOYSA-N
XLogP4.62
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3-benzyl-1-methylsulfonylpyrrolidin-3-yl)-1-(4-fluorophenyl)-6-methylindazole?
The IUPAC name of 5-(3-benzyl-1-methylsulfonylpyrrolidin-3-yl)-1-(4-fluorophenyl)-6-methylindazole (CID 166917126) is 5-(3-benzyl-1-methylsulfonylpyrrolidin-3-yl)-1-(4-fluorophenyl)-6-methylindazole.
What is the SMILES notation for 5-(3-benzyl-1-methylsulfonylpyrrolidin-3-yl)-1-(4-fluorophenyl)-6-methylindazole?
The canonical SMILES for 5-(3-benzyl-1-methylsulfonylpyrrolidin-3-yl)-1-(4-fluorophenyl)-6-methylindazole is Cc1cc2c(cnn2-c2ccc(F)cc2)cc1C1(Cc2ccccc2)CCN(S(C)(=O)=O)C1.
What is the InChIKey of 5-(3-benzyl-1-methylsulfonylpyrrolidin-3-yl)-1-(4-fluorophenyl)-6-methylindazole?
The InChIKey is DGBCTUKRGMXWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O2S/c1-19-14-25-21(17-28-30(25)23-10-8-22(27)9-11-23)15-24(19)26(16-20-6-4-3-5-7-20)12-13-29(18-26)33(2,31)32/h3-11,14-15,17H,12-13,16,18H2,1-2H3.
What are the key properties of 5-(3-benzyl-1-methylsulfonylpyrrolidin-3-yl)-1-(4-fluorophenyl)-6-methylindazole?
5-(3-benzyl-1-methylsulfonylpyrrolidin-3-yl)-1-(4-fluorophenyl)-6-methylindazole has a molecular weight of 463.58 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-benzyl-1-methylsulfonylpyrrolidin-3-yl)-1-(4-fluorophenyl)-6-methylindazole is sourced from PubChem (CID 166917126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).