5-[5-[3-benzyl-1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one

C32H32N4O3S — CID 170273878

IUPAC5-[5-[3-benzyl-1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one
SMILESCc1cccc(S(=O)(=O)N2CCC(Cc3ccccc3)(c3cc4cnn(-c5ccc(=O)n(C)c5)c4cc3C)C2)c1
InChIInChI=1S/C32H32N4O3S/c1-23-8-7-11-28(16-23)40(38,39)35-15-14-32(22-35,19-25-9-5-4-6-10-25)29-18-26-20-33-36(30(26)17-24(29)2)27-12-13-31(37)34(3)21-27/h4-13,16-18,20-21H,14-15,19,22H2,1-3H3
InChIKeyVKDQKVKIZIZTBA-UHFFFAOYSA-N
MW552.70 g/mol
LogP4.92
Rot. Bonds6

About 5-[5-[3-benzyl-1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one

5-[5-[3-benzyl-1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one (PubChem CID 170273878) has the molecular formula C32H32N4O3S and a molecular weight of 552.70 g/mol. Its IUPAC name is 5-[5-[3-benzyl-1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[5-[3-benzyl-1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one
PubChem CID170273878
Molecular FormulaC32H32N4O3S
Molecular Weight552.70 g/mol
Exact Mass552.22
IUPAC Name5-[5-[3-benzyl-1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one
SMILESCc1cccc(S(=O)(=O)N2CCC(Cc3ccccc3)(c3cc4cnn(-c5ccc(=O)n(C)c5)c4cc3C)C2)c1
InChIInChI=1S/C32H32N4O3S/c1-23-8-7-11-28(16-23)40(38,39)35-15-14-32(22-35,19-25-9-5-4-6-10-25)29-18-26-20-33-36(30(26)17-24(29)2)27-12-13-31(37)34(3)21-27/h4-13,16-18,20-21H,14-15,19,22H2,1-3H3
InChIKeyVKDQKVKIZIZTBA-UHFFFAOYSA-N
XLogP4.92
TPSA77.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.70
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-benzyl-3-[6-methyl-1-(1-methyl-6-oxo-3-pyridinyl)indazol-5-yl]pyrrolidin-1-yl]sulfonylbenzonitrile
CID 166917357
5-[5-[3-benzyl-1-(2-fluoro-5-methylphenyl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one
CID 170273894
5-[5-[3-benzyl-1-[[6-(trifluoromethyl)-2-pyridinyl]sulfonyl]pyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one
CID 166917359
5-[5-[3-benzyl-1-[(5-chloro-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one
CID 166917373
5-[5-[3-benzyl-1-(1,5-dimethylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one
CID 166917346
5-[5-[3-benzyl-1-[[6-(1,1-difluoroethyl)-3-pyridinyl]sulfonyl]pyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one
CID 170273872
5-[5-[3-benzyl-1-[2-(trideuteriomethyl)triazol-4-yl]sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one
CID 167337322
5-[5-[3-benzyl-1-(cyclopenta-1,4-diene-1-carbonyl)pyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one
CID 170273911
5-[3-benzyl-1-(2-methyltriazol-4-yl)sulfonylpyrrolidin-3-yl]-6-methyl-1-[1-(trideuteriomethyl)pyrazol-4-yl]indazole
CID 167337368
1-(4-fluorophenyl)-6-methyl-5-[1-(1-methylpyrazol-4-yl)sulfonyl-3-(phenoxymethyl)pyrrolidin-3-yl]indazole
CID 166916490
[3-benzyl-3-[1-(4-fluorophenyl)-6-methylindazol-5-yl]pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 166916461
5-[3-benzyl-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-6-fluoro-1-(4-fluorophenyl)benzotriazole
CID 171467883

Frequently Asked Questions

What is the IUPAC name of 5-[5-[3-benzyl-1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one?
The IUPAC name of 5-[5-[3-benzyl-1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one (CID 170273878) is 5-[5-[3-benzyl-1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one.
What is the SMILES notation for 5-[5-[3-benzyl-1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one?
The canonical SMILES for 5-[5-[3-benzyl-1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one is Cc1cccc(S(=O)(=O)N2CCC(Cc3ccccc3)(c3cc4cnn(-c5ccc(=O)n(C)c5)c4cc3C)C2)c1.
What is the InChIKey of 5-[5-[3-benzyl-1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one?
The InChIKey is VKDQKVKIZIZTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O3S/c1-23-8-7-11-28(16-23)40(38,39)35-15-14-32(22-35,19-25-9-5-4-6-10-25)29-18-26-20-33-36(30(26)17-24(29)2)27-12-13-31(37)34(3)21-27/h4-13,16-18,20-21H,14-15,19,22H2,1-3H3.
What are the key properties of 5-[5-[3-benzyl-1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one?
5-[5-[3-benzyl-1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one has a molecular weight of 552.70 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[3-benzyl-1-(3-methylphenyl)sulfonylpyrrolidin-3-yl]-6-methylindazol-1-yl]-1-methylpyridin-2-one is sourced from PubChem (CID 170273878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).