5-[5-[3-benzyl-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methoxyindazol-1-yl]-2-fluorobenzonitrile

C29H26FN7O3S — CID 166917295

IUPAC5-[5-[3-benzyl-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methoxyindazol-1-yl]-2-fluorobenzonitrile
SMILESCOc1cc2c(cnn2-c2ccc(F)c(C#N)c2)cc1C1(Cc2ccccc2)CCN(S(=O)(=O)c2cnn(C)n2)C1
InChIInChI=1S/C29H26FN7O3S/c1-35-32-18-28(34-35)41(38,39)36-11-10-29(19-36,15-20-6-4-3-5-7-20)24-13-22-17-33-37(26(22)14-27(24)40-2)23-8-9-25(30)21(12-23)16-31/h3-9,12-14,17-18H,10-11,15,19H2,1-2H3
InChIKeyPEEVEYWQAWAGEJ-UHFFFAOYSA-N
MW571.64 g/mol
LogP3.75
Rot. Bonds7

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

5-[5-[3-benzyl-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methoxyindazol-1-yl]-2-fluorobenzonitrile (PubChem CID 166917295) has the molecular formula C29H26FN7O3S and a molecular weight of 571.64 g/mol. Its IUPAC name is 5-[5-[3-benzyl-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methoxyindazol-1-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[5-[3-benzyl-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methoxyindazol-1-yl]-2-fluorobenzonitrile
PubChem CID166917295
Molecular FormulaC29H26FN7O3S
Molecular Weight571.64 g/mol
Exact Mass571.18
IUPAC Name5-[5-[3-benzyl-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methoxyindazol-1-yl]-2-fluorobenzonitrile
SMILESCOc1cc2c(cnn2-c2ccc(F)c(C#N)c2)cc1C1(Cc2ccccc2)CCN(S(=O)(=O)c2cnn(C)n2)C1
InChIInChI=1S/C29H26FN7O3S/c1-35-32-18-28(34-35)41(38,39)36-11-10-29(19-36,15-20-6-4-3-5-7-20)24-13-22-17-33-37(26(22)14-27(24)40-2)23-8-9-25(30)21(12-23)16-31/h3-9,12-14,17-18H,10-11,15,19H2,1-2H3
InChIKeyPEEVEYWQAWAGEJ-UHFFFAOYSA-N
XLogP3.75
TPSA118.93 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.64
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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
US20250115583, Example 49
CID 168961133
1-(4-Fluorophenyl)-6-methyl-5-[1-(1-methylpyrazol-4-yl)sulfonyl-3-(phenoxymethyl)pyrrolidin-3-yl]indazole
CID 166916490

Frequently Asked Questions

What is the IUPAC name of 5-[5-[3-benzyl-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methoxyindazol-1-yl]-2-fluorobenzonitrile?
The IUPAC name of 5-[5-[3-benzyl-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methoxyindazol-1-yl]-2-fluorobenzonitrile (CID 166917295) is 5-[5-[3-benzyl-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methoxyindazol-1-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[5-[3-benzyl-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methoxyindazol-1-yl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[5-[3-benzyl-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methoxyindazol-1-yl]-2-fluorobenzonitrile is COc1cc2c(cnn2-c2ccc(F)c(C#N)c2)cc1C1(Cc2ccccc2)CCN(S(=O)(=O)c2cnn(C)n2)C1.
What is the InChIKey of 5-[5-[3-benzyl-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methoxyindazol-1-yl]-2-fluorobenzonitrile?
The InChIKey is PEEVEYWQAWAGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN7O3S/c1-35-32-18-28(34-35)41(38,39)36-11-10-29(19-36,15-20-6-4-3-5-7-20)24-13-22-17-33-37(26(22)14-27(24)40-2)23-8-9-25(30)21(12-23)16-31/h3-9,12-14,17-18H,10-11,15,19H2,1-2H3.
What are the key properties of 5-[5-[3-benzyl-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methoxyindazol-1-yl]-2-fluorobenzonitrile?
5-[5-[3-benzyl-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methoxyindazol-1-yl]-2-fluorobenzonitrile has a molecular weight of 571.64 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[3-benzyl-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methoxyindazol-1-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 166917295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).