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

C28H29N7O4S — CID 163811298

IUPAC5-[5-[3-benzyl-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methoxyindazol-1-yl]-1-methylpyridin-2-one
SMILESCOc1cc2c(cnn2-c2ccc(=O)n(C)c2)cc1C1(Cc2ccccc2)CCN(S(=O)(=O)c2cnn(C)n2)C1
InChIInChI=1S/C28H29N7O4S/c1-32-18-22(9-10-27(32)36)35-24-14-25(39-3)23(13-21(24)16-30-35)28(15-20-7-5-4-6-8-20)11-12-34(19-28)40(37,38)26-17-29-33(2)31-26/h4-10,13-14,16-18H,11-12,15,19H2,1-3H3
InChIKeyNNMITURDBRHWJC-UHFFFAOYSA-N
MW559.65 g/mol
LogP2.44
Rot. Bonds7

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

5-[5-[3-benzyl-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methoxyindazol-1-yl]-1-methylpyridin-2-one (PubChem CID 163811298) has the molecular formula C28H29N7O4S and a molecular weight of 559.65 g/mol. Its IUPAC name is 5-[5-[3-benzyl-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methoxyindazol-1-yl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[5-[3-benzyl-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methoxyindazol-1-yl]-1-methylpyridin-2-one
PubChem CID163811298
Molecular FormulaC28H29N7O4S
Molecular Weight559.65 g/mol
Exact Mass559.20
IUPAC Name5-[5-[3-benzyl-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methoxyindazol-1-yl]-1-methylpyridin-2-one
SMILESCOc1cc2c(cnn2-c2ccc(=O)n(C)c2)cc1C1(Cc2ccccc2)CCN(S(=O)(=O)c2cnn(C)n2)C1
InChIInChI=1S/C28H29N7O4S/c1-32-18-22(9-10-27(32)36)35-24-14-25(39-3)23(13-21(24)16-30-35)28(15-20-7-5-4-6-8-20)11-12-34(19-28)40(37,38)26-17-29-33(2)31-26/h4-10,13-14,16-18H,11-12,15,19H2,1-3H3
InChIKeyNNMITURDBRHWJC-UHFFFAOYSA-N
XLogP2.44
TPSA117.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.65
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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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 243
CID 166917295
US11787780, Example 212
CID 166917316
US11787780, Example 321
CID 166917148
1-(4-Fluorophenyl)-5-[3-[(4-fluorophenyl)methyl]-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methoxyindazole
CID 167337291

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]-1-methylpyridin-2-one?
The IUPAC name of 5-[5-[3-benzyl-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methoxyindazol-1-yl]-1-methylpyridin-2-one (CID 163811298) is 5-[5-[3-benzyl-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methoxyindazol-1-yl]-1-methylpyridin-2-one.
What is the SMILES notation for 5-[5-[3-benzyl-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methoxyindazol-1-yl]-1-methylpyridin-2-one?
The canonical SMILES for 5-[5-[3-benzyl-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methoxyindazol-1-yl]-1-methylpyridin-2-one is COc1cc2c(cnn2-c2ccc(=O)n(C)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]-1-methylpyridin-2-one?
The InChIKey is NNMITURDBRHWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O4S/c1-32-18-22(9-10-27(32)36)35-24-14-25(39-3)23(13-21(24)16-30-35)28(15-20-7-5-4-6-8-20)11-12-34(19-28)40(37,38)26-17-29-33(2)31-26/h4-10,13-14,16-18H,11-12,15,19H2,1-3H3.
What are the key properties of 5-[5-[3-benzyl-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methoxyindazol-1-yl]-1-methylpyridin-2-one?
5-[5-[3-benzyl-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methoxyindazol-1-yl]-1-methylpyridin-2-one has a molecular weight of 559.65 g/mol, XLogP of 2.44, 7 rotatable bonds, 0 hydrogen bond donors, and 10 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]-1-methylpyridin-2-one is sourced from PubChem (CID 163811298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).