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

C25H23ClFN3O2S — CID 166916653

IUPAC5-(3-benzyl-1-methylsulfonylpyrrolidin-3-yl)-6-chloro-1-(4-fluorophenyl)indazole
SMILESCS(=O)(=O)N1CCC(Cc2ccccc2)(c2cc3cnn(-c4ccc(F)cc4)c3cc2Cl)C1
InChIInChI=1S/C25H23ClFN3O2S/c1-33(31,32)29-12-11-25(17-29,15-18-5-3-2-4-6-18)22-13-19-16-28-30(24(19)14-23(22)26)21-9-7-20(27)8-10-21/h2-10,13-14,16H,11-12,15,17H2,1H3
InChIKeyKUMLVUDGCMJXJE-UHFFFAOYSA-N
MW484.00 g/mol
LogP4.96
Rot. Bonds5

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

5-(3-benzyl-1-methylsulfonylpyrrolidin-3-yl)-6-chloro-1-(4-fluorophenyl)indazole (PubChem CID 166916653) has the molecular formula C25H23ClFN3O2S and a molecular weight of 484.00 g/mol. Its IUPAC name is 5-(3-benzyl-1-methylsulfonylpyrrolidin-3-yl)-6-chloro-1-(4-fluorophenyl)indazole.

Molecular Properties

Compound Name5-(3-benzyl-1-methylsulfonylpyrrolidin-3-yl)-6-chloro-1-(4-fluorophenyl)indazole
PubChem CID166916653
Molecular FormulaC25H23ClFN3O2S
Molecular Weight484.00 g/mol
Exact Mass483.12
IUPAC Name5-(3-benzyl-1-methylsulfonylpyrrolidin-3-yl)-6-chloro-1-(4-fluorophenyl)indazole
SMILESCS(=O)(=O)N1CCC(Cc2ccccc2)(c2cc3cnn(-c4ccc(F)cc4)c3cc2Cl)C1
InChIInChI=1S/C25H23ClFN3O2S/c1-33(31,32)29-12-11-25(17-29,15-18-5-3-2-4-6-18)22-13-19-16-28-30(24(19)14-23(22)26)21-9-7-20(27)8-10-21/h2-10,13-14,16H,11-12,15,17H2,1H3
InChIKeyKUMLVUDGCMJXJE-UHFFFAOYSA-N
XLogP4.96
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.00
LogP ≤ 54.96
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)-6-chloro-1-(4-fluorophenyl)indazole?
The IUPAC name of 5-(3-benzyl-1-methylsulfonylpyrrolidin-3-yl)-6-chloro-1-(4-fluorophenyl)indazole (CID 166916653) is 5-(3-benzyl-1-methylsulfonylpyrrolidin-3-yl)-6-chloro-1-(4-fluorophenyl)indazole.
What is the SMILES notation for 5-(3-benzyl-1-methylsulfonylpyrrolidin-3-yl)-6-chloro-1-(4-fluorophenyl)indazole?
The canonical SMILES for 5-(3-benzyl-1-methylsulfonylpyrrolidin-3-yl)-6-chloro-1-(4-fluorophenyl)indazole is CS(=O)(=O)N1CCC(Cc2ccccc2)(c2cc3cnn(-c4ccc(F)cc4)c3cc2Cl)C1.
What is the InChIKey of 5-(3-benzyl-1-methylsulfonylpyrrolidin-3-yl)-6-chloro-1-(4-fluorophenyl)indazole?
The InChIKey is KUMLVUDGCMJXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN3O2S/c1-33(31,32)29-12-11-25(17-29,15-18-5-3-2-4-6-18)22-13-19-16-28-30(24(19)14-23(22)26)21-9-7-20(27)8-10-21/h2-10,13-14,16H,11-12,15,17H2,1H3.
What are the key properties of 5-(3-benzyl-1-methylsulfonylpyrrolidin-3-yl)-6-chloro-1-(4-fluorophenyl)indazole?
5-(3-benzyl-1-methylsulfonylpyrrolidin-3-yl)-6-chloro-1-(4-fluorophenyl)indazole has a molecular weight of 484.00 g/mol, XLogP of 4.96, 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)-6-chloro-1-(4-fluorophenyl)indazole is sourced from PubChem (CID 166916653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).