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

C28H28FN3O3S — CID 166916890

IUPAC5-(3-benzyl-1-cyclopropylsulfonylpyrrolidin-3-yl)-1-(4-fluorophenyl)-6-methoxyindazole
SMILESCOc1cc2c(cnn2-c2ccc(F)cc2)cc1C1(Cc2ccccc2)CCN(S(=O)(=O)C2CC2)C1
InChIInChI=1S/C28H28FN3O3S/c1-35-27-16-26-21(18-30-32(26)23-9-7-22(29)8-10-23)15-25(27)28(17-20-5-3-2-4-6-20)13-14-31(19-28)36(33,34)24-11-12-24/h2-10,15-16,18,24H,11-14,17,19H2,1H3
InChIKeyXGVFJKWPIAHNIY-UHFFFAOYSA-N
MW505.62 g/mol
LogP4.85
Rot. Bonds7

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

5-(3-benzyl-1-cyclopropylsulfonylpyrrolidin-3-yl)-1-(4-fluorophenyl)-6-methoxyindazole (PubChem CID 166916890) has the molecular formula C28H28FN3O3S and a molecular weight of 505.62 g/mol. Its IUPAC name is 5-(3-benzyl-1-cyclopropylsulfonylpyrrolidin-3-yl)-1-(4-fluorophenyl)-6-methoxyindazole.

Molecular Properties

Compound Name5-(3-benzyl-1-cyclopropylsulfonylpyrrolidin-3-yl)-1-(4-fluorophenyl)-6-methoxyindazole
PubChem CID166916890
Molecular FormulaC28H28FN3O3S
Molecular Weight505.62 g/mol
Exact Mass505.18
IUPAC Name5-(3-benzyl-1-cyclopropylsulfonylpyrrolidin-3-yl)-1-(4-fluorophenyl)-6-methoxyindazole
SMILESCOc1cc2c(cnn2-c2ccc(F)cc2)cc1C1(Cc2ccccc2)CCN(S(=O)(=O)C2CC2)C1
InChIInChI=1S/C28H28FN3O3S/c1-35-27-16-26-21(18-30-32(26)23-9-7-22(29)8-10-23)15-25(27)28(17-20-5-3-2-4-6-20)13-14-31(19-28)36(33,34)24-11-12-24/h2-10,15-16,18,24H,11-14,17,19H2,1H3
InChIKeyXGVFJKWPIAHNIY-UHFFFAOYSA-N
XLogP4.85
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.62
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-(3-benzyl-1-cyclopropylsulfonylpyrrolidin-3-yl)-1-(4-fluorophenyl)-6-methoxyindazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(3-benzyl-1-cyclopropylsulfonylpyrrolidin-3-yl)-1-(4-fluorophenyl)-6-methoxyindazole?
The IUPAC name of 5-(3-benzyl-1-cyclopropylsulfonylpyrrolidin-3-yl)-1-(4-fluorophenyl)-6-methoxyindazole (CID 166916890) is 5-(3-benzyl-1-cyclopropylsulfonylpyrrolidin-3-yl)-1-(4-fluorophenyl)-6-methoxyindazole.
What is the SMILES notation for 5-(3-benzyl-1-cyclopropylsulfonylpyrrolidin-3-yl)-1-(4-fluorophenyl)-6-methoxyindazole?
The canonical SMILES for 5-(3-benzyl-1-cyclopropylsulfonylpyrrolidin-3-yl)-1-(4-fluorophenyl)-6-methoxyindazole is COc1cc2c(cnn2-c2ccc(F)cc2)cc1C1(Cc2ccccc2)CCN(S(=O)(=O)C2CC2)C1.
What is the InChIKey of 5-(3-benzyl-1-cyclopropylsulfonylpyrrolidin-3-yl)-1-(4-fluorophenyl)-6-methoxyindazole?
The InChIKey is XGVFJKWPIAHNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O3S/c1-35-27-16-26-21(18-30-32(26)23-9-7-22(29)8-10-23)15-25(27)28(17-20-5-3-2-4-6-20)13-14-31(19-28)36(33,34)24-11-12-24/h2-10,15-16,18,24H,11-14,17,19H2,1H3.
What are the key properties of 5-(3-benzyl-1-cyclopropylsulfonylpyrrolidin-3-yl)-1-(4-fluorophenyl)-6-methoxyindazole?
5-(3-benzyl-1-cyclopropylsulfonylpyrrolidin-3-yl)-1-(4-fluorophenyl)-6-methoxyindazole has a molecular weight of 505.62 g/mol, XLogP of 4.85, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-benzyl-1-cyclopropylsulfonylpyrrolidin-3-yl)-1-(4-fluorophenyl)-6-methoxyindazole is sourced from PubChem (CID 166916890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).