5-[3-benzyl-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methoxyindazole

C29H28FN5O3S — CID 166916909

IUPAC5-[3-benzyl-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methoxyindazole
SMILESCOc1cc2c(cnn2-c2ccc(F)cc2)cc1C1(Cc2ccccc2)CCN(S(=O)(=O)c2cnn(C)c2)C1
InChIInChI=1S/C29H28FN5O3S/c1-33-19-25(18-31-33)39(36,37)34-13-12-29(20-34,16-21-6-4-3-5-7-21)26-14-22-17-32-35(27(22)15-28(26)38-2)24-10-8-23(30)9-11-24/h3-11,14-15,17-19H,12-13,16,20H2,1-2H3
InChIKeyCMYAHWOQOYFEAL-UHFFFAOYSA-N
MW545.64 g/mol
LogP4.48
Rot. Bonds7

About 5-[3-benzyl-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methoxyindazole

5-[3-benzyl-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methoxyindazole (PubChem CID 166916909) has the molecular formula C29H28FN5O3S and a molecular weight of 545.64 g/mol. Its IUPAC name is 5-[3-benzyl-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methoxyindazole.

Molecular Properties

Compound Name5-[3-benzyl-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methoxyindazole
PubChem CID166916909
Molecular FormulaC29H28FN5O3S
Molecular Weight545.64 g/mol
Exact Mass545.19
IUPAC Name5-[3-benzyl-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methoxyindazole
SMILESCOc1cc2c(cnn2-c2ccc(F)cc2)cc1C1(Cc2ccccc2)CCN(S(=O)(=O)c2cnn(C)c2)C1
InChIInChI=1S/C29H28FN5O3S/c1-33-19-25(18-31-33)39(36,37)34-13-12-29(20-34,16-21-6-4-3-5-7-21)26-14-22-17-32-35(27(22)15-28(26)38-2)24-10-8-23(30)9-11-24/h3-11,14-15,17-19H,12-13,16,20H2,1-2H3
InChIKeyCMYAHWOQOYFEAL-UHFFFAOYSA-N
XLogP4.48
TPSA82.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.64
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-[3-benzyl-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methoxyindazole with MolForge

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Related Compounds

US11787780, Example 144
CID 166916291
US11787780, Example 219
CID 166916668
US11787780, Example 217
CID 166916671
US11787780, Example 218
CID 166916686
US11787780, Example 160
CID 166916870
US11787780, Example 166
CID 166916890
US11787780, Example 162
CID 166916908
US11787780, Example 233
CID 166917093
US11787780, Example 231
CID 166917095
US11787780, Example 243
CID 166917295
US11787780, Example 212
CID 166917316
US11787780, Example 265
CID 163811298

Frequently Asked Questions

What is the IUPAC name of 5-[3-benzyl-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methoxyindazole?
The IUPAC name of 5-[3-benzyl-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methoxyindazole (CID 166916909) is 5-[3-benzyl-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methoxyindazole.
What is the SMILES notation for 5-[3-benzyl-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methoxyindazole?
The canonical SMILES for 5-[3-benzyl-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methoxyindazole is COc1cc2c(cnn2-c2ccc(F)cc2)cc1C1(Cc2ccccc2)CCN(S(=O)(=O)c2cnn(C)c2)C1.
What is the InChIKey of 5-[3-benzyl-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methoxyindazole?
The InChIKey is CMYAHWOQOYFEAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN5O3S/c1-33-19-25(18-31-33)39(36,37)34-13-12-29(20-34,16-21-6-4-3-5-7-21)26-14-22-17-32-35(27(22)15-28(26)38-2)24-10-8-23(30)9-11-24/h3-11,14-15,17-19H,12-13,16,20H2,1-2H3.
What are the key properties of 5-[3-benzyl-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methoxyindazole?
5-[3-benzyl-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methoxyindazole has a molecular weight of 545.64 g/mol, XLogP of 4.48, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-benzyl-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methoxyindazole is sourced from PubChem (CID 166916909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).