5-[3-benzyl-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-propan-2-ylindazole

C31H32FN5O2S — CID 166916872

IUPAC5-[3-benzyl-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-propan-2-ylindazole
SMILESCC(C)c1cc2c(cnn2-c2ccc(F)cc2)cc1C1(Cc2ccccc2)CCN(S(=O)(=O)c2cnn(C)c2)C1
InChIInChI=1S/C31H32FN5O2S/c1-22(2)28-16-30-24(18-34-37(30)26-11-9-25(32)10-12-26)15-29(28)31(17-23-7-5-4-6-8-23)13-14-36(21-31)40(38,39)27-19-33-35(3)20-27/h4-12,15-16,18-20,22H,13-14,17,21H2,1-3H3
InChIKeyYKGMLTWAZLWLLD-UHFFFAOYSA-N
MW557.70 g/mol
LogP5.60
Rot. Bonds7

About 5-[3-benzyl-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-propan-2-ylindazole

5-[3-benzyl-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-propan-2-ylindazole (PubChem CID 166916872) has the molecular formula C31H32FN5O2S and a molecular weight of 557.70 g/mol. Its IUPAC name is 5-[3-benzyl-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-propan-2-ylindazole.

Molecular Properties

Compound Name5-[3-benzyl-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-propan-2-ylindazole
PubChem CID166916872
Molecular FormulaC31H32FN5O2S
Molecular Weight557.70 g/mol
Exact Mass557.23
IUPAC Name5-[3-benzyl-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-propan-2-ylindazole
SMILESCC(C)c1cc2c(cnn2-c2ccc(F)cc2)cc1C1(Cc2ccccc2)CCN(S(=O)(=O)c2cnn(C)c2)C1
InChIInChI=1S/C31H32FN5O2S/c1-22(2)28-16-30-24(18-34-37(30)26-11-9-25(32)10-12-26)15-29(28)31(17-23-7-5-4-6-8-23)13-14-36(21-31)40(38,39)27-19-33-35(3)20-27/h4-12,15-16,18-20,22H,13-14,17,21H2,1-3H3
InChIKeyYKGMLTWAZLWLLD-UHFFFAOYSA-N
XLogP5.60
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.70
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-benzyl-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-propan-2-ylindazole?
The IUPAC name of 5-[3-benzyl-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-propan-2-ylindazole (CID 166916872) is 5-[3-benzyl-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-propan-2-ylindazole.
What is the SMILES notation for 5-[3-benzyl-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-propan-2-ylindazole?
The canonical SMILES for 5-[3-benzyl-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-propan-2-ylindazole is CC(C)c1cc2c(cnn2-c2ccc(F)cc2)cc1C1(Cc2ccccc2)CCN(S(=O)(=O)c2cnn(C)c2)C1.
What is the InChIKey of 5-[3-benzyl-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-propan-2-ylindazole?
The InChIKey is YKGMLTWAZLWLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN5O2S/c1-22(2)28-16-30-24(18-34-37(30)26-11-9-25(32)10-12-26)15-29(28)31(17-23-7-5-4-6-8-23)13-14-36(21-31)40(38,39)27-19-33-35(3)20-27/h4-12,15-16,18-20,22H,13-14,17,21H2,1-3H3.
What are the key properties of 5-[3-benzyl-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-propan-2-ylindazole?
5-[3-benzyl-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-propan-2-ylindazole has a molecular weight of 557.70 g/mol, XLogP of 5.60, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-benzyl-1-(1-methylpyrazol-4-yl)sulfonylpyrrolidin-3-yl]-1-(4-fluorophenyl)-6-propan-2-ylindazole is sourced from PubChem (CID 166916872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).