5-[3-benzyl-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methoxyindazole

C28H27FN6O3S — CID 166916686

IUPAC5-[3-benzyl-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methoxyindazole
SMILESCOc1cc2c(cnn2-c2ccc(F)cc2)cc1C1(Cc2ccccc2)CCN(S(=O)(=O)c2cnn(C)n2)C1
InChIInChI=1S/C28H27FN6O3S/c1-33-30-18-27(32-33)39(36,37)34-13-12-28(19-34,16-20-6-4-3-5-7-20)24-14-21-17-31-35(25(21)15-26(24)38-2)23-10-8-22(29)9-11-23/h3-11,14-15,17-18H,12-13,16,19H2,1-2H3
InChIKeyIRXCNNSRDUFQIN-UHFFFAOYSA-N
MW546.63 g/mol
LogP3.88
Rot. Bonds7

About 5-[3-benzyl-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methoxyindazole

5-[3-benzyl-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methoxyindazole (PubChem CID 166916686) has the molecular formula C28H27FN6O3S and a molecular weight of 546.63 g/mol. Its IUPAC name is 5-[3-benzyl-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methoxyindazole.

Molecular Properties

Compound Name5-[3-benzyl-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methoxyindazole
PubChem CID166916686
Molecular FormulaC28H27FN6O3S
Molecular Weight546.63 g/mol
Exact Mass546.18
IUPAC Name5-[3-benzyl-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methoxyindazole
SMILESCOc1cc2c(cnn2-c2ccc(F)cc2)cc1C1(Cc2ccccc2)CCN(S(=O)(=O)c2cnn(C)n2)C1
InChIInChI=1S/C28H27FN6O3S/c1-33-30-18-27(32-33)39(36,37)34-13-12-28(19-34,16-20-6-4-3-5-7-20)24-14-21-17-31-35(25(21)15-26(24)38-2)23-10-8-22(29)9-11-23/h3-11,14-15,17-18H,12-13,16,19H2,1-2H3
InChIKeyIRXCNNSRDUFQIN-UHFFFAOYSA-N
XLogP3.88
TPSA95.14 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.63
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-[3-benzyl-1-(2-methyltriazol-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 160
CID 166916870
US11787780, Example 166
CID 166916890
US11787780, Example 162
CID 166916908
US11787780, Example 161
CID 166916909
US11787780, Example 243
CID 166917295
US11787780, Example 212
CID 166917316
US11787780, Example 265
CID 163811298
US11787780, Example 321
CID 166917148
US20250115583, Example 52
CID 168960792

Frequently Asked Questions

What is the IUPAC name of 5-[3-benzyl-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methoxyindazole?
The IUPAC name of 5-[3-benzyl-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methoxyindazole (CID 166916686) is 5-[3-benzyl-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methoxyindazole.
What is the SMILES notation for 5-[3-benzyl-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methoxyindazole?
The canonical SMILES for 5-[3-benzyl-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methoxyindazole is COc1cc2c(cnn2-c2ccc(F)cc2)cc1C1(Cc2ccccc2)CCN(S(=O)(=O)c2cnn(C)n2)C1.
What is the InChIKey of 5-[3-benzyl-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methoxyindazole?
The InChIKey is IRXCNNSRDUFQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN6O3S/c1-33-30-18-27(32-33)39(36,37)34-13-12-28(19-34,16-20-6-4-3-5-7-20)24-14-21-17-31-35(25(21)15-26(24)38-2)23-10-8-22(29)9-11-23/h3-11,14-15,17-18H,12-13,16,19H2,1-2H3.
What are the key properties of 5-[3-benzyl-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methoxyindazole?
5-[3-benzyl-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methoxyindazole has a molecular weight of 546.63 g/mol, XLogP of 3.88, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-benzyl-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-methoxyindazole is sourced from PubChem (CID 166916686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).