5-[5-(3-benzyl-1-cyclopropylsulfonylpyrrolidin-3-yl)-6-methoxyindazol-1-yl]-1-methylpyridin-2-one

C28H30N4O4S — CID 166917148

IUPAC5-[5-(3-benzyl-1-cyclopropylsulfonylpyrrolidin-3-yl)-6-methoxyindazol-1-yl]-1-methylpyridin-2-one
SMILESCOc1cc2c(cnn2-c2ccc(=O)n(C)c2)cc1C1(Cc2ccccc2)CCN(S(=O)(=O)C2CC2)C1
InChIInChI=1S/C28H30N4O4S/c1-30-18-22(8-11-27(30)33)32-25-15-26(36-2)24(14-21(25)17-29-32)28(16-20-6-4-3-5-7-20)12-13-31(19-28)37(34,35)23-9-10-23/h3-8,11,14-15,17-18,23H,9-10,12-13,16,19H2,1-2H3
InChIKeySSWYQBDEUFIFLV-UHFFFAOYSA-N
MW518.64 g/mol
LogP3.41
Rot. Bonds7

About 5-[5-(3-benzyl-1-cyclopropylsulfonylpyrrolidin-3-yl)-6-methoxyindazol-1-yl]-1-methylpyridin-2-one

5-[5-(3-benzyl-1-cyclopropylsulfonylpyrrolidin-3-yl)-6-methoxyindazol-1-yl]-1-methylpyridin-2-one (PubChem CID 166917148) has the molecular formula C28H30N4O4S and a molecular weight of 518.64 g/mol. Its IUPAC name is 5-[5-(3-benzyl-1-cyclopropylsulfonylpyrrolidin-3-yl)-6-methoxyindazol-1-yl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[5-(3-benzyl-1-cyclopropylsulfonylpyrrolidin-3-yl)-6-methoxyindazol-1-yl]-1-methylpyridin-2-one
PubChem CID166917148
Molecular FormulaC28H30N4O4S
Molecular Weight518.64 g/mol
Exact Mass518.20
IUPAC Name5-[5-(3-benzyl-1-cyclopropylsulfonylpyrrolidin-3-yl)-6-methoxyindazol-1-yl]-1-methylpyridin-2-one
SMILESCOc1cc2c(cnn2-c2ccc(=O)n(C)c2)cc1C1(Cc2ccccc2)CCN(S(=O)(=O)C2CC2)C1
InChIInChI=1S/C28H30N4O4S/c1-30-18-22(8-11-27(30)33)32-25-15-26(36-2)24(14-21(25)17-29-32)28(16-20-6-4-3-5-7-20)12-13-31(19-28)37(34,35)23-9-10-23/h3-8,11,14-15,17-18,23H,9-10,12-13,16,19H2,1-2H3
InChIKeySSWYQBDEUFIFLV-UHFFFAOYSA-N
XLogP3.41
TPSA86.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.64
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-[5-(3-benzyl-1-cyclopropylsulfonylpyrrolidin-3-yl)-6-methoxyindazol-1-yl]-1-methylpyridin-2-one 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 161
CID 166916909
US11787780, Example 212
CID 166917316
US11787780, Example 265
CID 163811298
US11787780, Example 310
CID 166916678
US11787780, Example 304
CID 167337306

Frequently Asked Questions

What is the IUPAC name of 5-[5-(3-benzyl-1-cyclopropylsulfonylpyrrolidin-3-yl)-6-methoxyindazol-1-yl]-1-methylpyridin-2-one?
The IUPAC name of 5-[5-(3-benzyl-1-cyclopropylsulfonylpyrrolidin-3-yl)-6-methoxyindazol-1-yl]-1-methylpyridin-2-one (CID 166917148) is 5-[5-(3-benzyl-1-cyclopropylsulfonylpyrrolidin-3-yl)-6-methoxyindazol-1-yl]-1-methylpyridin-2-one.
What is the SMILES notation for 5-[5-(3-benzyl-1-cyclopropylsulfonylpyrrolidin-3-yl)-6-methoxyindazol-1-yl]-1-methylpyridin-2-one?
The canonical SMILES for 5-[5-(3-benzyl-1-cyclopropylsulfonylpyrrolidin-3-yl)-6-methoxyindazol-1-yl]-1-methylpyridin-2-one is COc1cc2c(cnn2-c2ccc(=O)n(C)c2)cc1C1(Cc2ccccc2)CCN(S(=O)(=O)C2CC2)C1.
What is the InChIKey of 5-[5-(3-benzyl-1-cyclopropylsulfonylpyrrolidin-3-yl)-6-methoxyindazol-1-yl]-1-methylpyridin-2-one?
The InChIKey is SSWYQBDEUFIFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O4S/c1-30-18-22(8-11-27(30)33)32-25-15-26(36-2)24(14-21(25)17-29-32)28(16-20-6-4-3-5-7-20)12-13-31(19-28)37(34,35)23-9-10-23/h3-8,11,14-15,17-18,23H,9-10,12-13,16,19H2,1-2H3.
What are the key properties of 5-[5-(3-benzyl-1-cyclopropylsulfonylpyrrolidin-3-yl)-6-methoxyindazol-1-yl]-1-methylpyridin-2-one?
5-[5-(3-benzyl-1-cyclopropylsulfonylpyrrolidin-3-yl)-6-methoxyindazol-1-yl]-1-methylpyridin-2-one has a molecular weight of 518.64 g/mol, XLogP of 3.41, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(3-benzyl-1-cyclopropylsulfonylpyrrolidin-3-yl)-6-methoxyindazol-1-yl]-1-methylpyridin-2-one is sourced from PubChem (CID 166917148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).