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

C26H26FN3O3S — CID 166916870

IUPAC5-(3-benzyl-1-methylsulfonylpyrrolidin-3-yl)-1-(4-fluorophenyl)-6-methoxyindazole
SMILESCOc1cc2c(cnn2-c2ccc(F)cc2)cc1C1(Cc2ccccc2)CCN(S(C)(=O)=O)C1
InChIInChI=1S/C26H26FN3O3S/c1-33-25-15-24-20(17-28-30(24)22-10-8-21(27)9-11-22)14-23(25)26(16-19-6-4-3-5-7-19)12-13-29(18-26)34(2,31)32/h3-11,14-15,17H,12-13,16,18H2,1-2H3
InChIKeyARMHIDPNBNYPEP-UHFFFAOYSA-N
MW479.58 g/mol
LogP4.32
Rot. Bonds6

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

5-(3-benzyl-1-methylsulfonylpyrrolidin-3-yl)-1-(4-fluorophenyl)-6-methoxyindazole (PubChem CID 166916870) has the molecular formula C26H26FN3O3S and a molecular weight of 479.58 g/mol. Its IUPAC name is 5-(3-benzyl-1-methylsulfonylpyrrolidin-3-yl)-1-(4-fluorophenyl)-6-methoxyindazole.

Molecular Properties

Compound Name5-(3-benzyl-1-methylsulfonylpyrrolidin-3-yl)-1-(4-fluorophenyl)-6-methoxyindazole
PubChem CID166916870
Molecular FormulaC26H26FN3O3S
Molecular Weight479.58 g/mol
Exact Mass479.17
IUPAC Name5-(3-benzyl-1-methylsulfonylpyrrolidin-3-yl)-1-(4-fluorophenyl)-6-methoxyindazole
SMILESCOc1cc2c(cnn2-c2ccc(F)cc2)cc1C1(Cc2ccccc2)CCN(S(C)(=O)=O)C1
InChIInChI=1S/C26H26FN3O3S/c1-33-25-15-24-20(17-28-30(24)22-10-8-21(27)9-11-22)14-23(25)26(16-19-6-4-3-5-7-19)12-13-29(18-26)34(2,31)32/h3-11,14-15,17H,12-13,16,18H2,1-2H3
InChIKeyARMHIDPNBNYPEP-UHFFFAOYSA-N
XLogP4.32
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3-benzyl-1-methylsulfonylpyrrolidin-3-yl)-1-(4-fluorophenyl)-6-methoxyindazole?
The IUPAC name of 5-(3-benzyl-1-methylsulfonylpyrrolidin-3-yl)-1-(4-fluorophenyl)-6-methoxyindazole (CID 166916870) is 5-(3-benzyl-1-methylsulfonylpyrrolidin-3-yl)-1-(4-fluorophenyl)-6-methoxyindazole.
What is the SMILES notation for 5-(3-benzyl-1-methylsulfonylpyrrolidin-3-yl)-1-(4-fluorophenyl)-6-methoxyindazole?
The canonical SMILES for 5-(3-benzyl-1-methylsulfonylpyrrolidin-3-yl)-1-(4-fluorophenyl)-6-methoxyindazole is COc1cc2c(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-methoxyindazole?
The InChIKey is ARMHIDPNBNYPEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O3S/c1-33-25-15-24-20(17-28-30(24)22-10-8-21(27)9-11-22)14-23(25)26(16-19-6-4-3-5-7-19)12-13-29(18-26)34(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-methoxyindazole?
5-(3-benzyl-1-methylsulfonylpyrrolidin-3-yl)-1-(4-fluorophenyl)-6-methoxyindazole has a molecular weight of 479.58 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-benzyl-1-methylsulfonylpyrrolidin-3-yl)-1-(4-fluorophenyl)-6-methoxyindazole is sourced from PubChem (CID 166916870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).