1-[[1-(4-fluoro-3-methylphenyl)sulfonyl-5,5-dimethylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indazole

C24H26FN5O2S — CID 118674447

IUPAC1-[[1-(4-fluoro-3-methylphenyl)sulfonyl-5,5-dimethylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indazole
SMILESCc1cc(S(=O)(=O)N2CC(Cn3ncc4cc(-c5cn[nH]c5)ccc43)CC2(C)C)ccc1F
InChIInChI=1S/C24H26FN5O2S/c1-16-8-21(5-6-22(16)25)33(31,32)30-15-17(10-24(30,2)3)14-29-23-7-4-18(9-19(23)13-28-29)20-11-26-27-12-20/h4-9,11-13,17H,10,14-15H2,1-3H3,(H,26,27)
InChIKeyQCTYHZZMCJRMPH-UHFFFAOYSA-N
MW467.57 g/mol
LogP4.36
Rot. Bonds5

About 1-[[1-(4-fluoro-3-methylphenyl)sulfonyl-5,5-dimethylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indazole

1-[[1-(4-fluoro-3-methylphenyl)sulfonyl-5,5-dimethylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indazole (PubChem CID 118674447) has the molecular formula C24H26FN5O2S and a molecular weight of 467.57 g/mol. Its IUPAC name is 1-[[1-(4-fluoro-3-methylphenyl)sulfonyl-5,5-dimethylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indazole.

Molecular Properties

Compound Name1-[[1-(4-fluoro-3-methylphenyl)sulfonyl-5,5-dimethylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indazole
PubChem CID118674447
Molecular FormulaC24H26FN5O2S
Molecular Weight467.57 g/mol
Exact Mass467.18
IUPAC Name1-[[1-(4-fluoro-3-methylphenyl)sulfonyl-5,5-dimethylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indazole
SMILESCc1cc(S(=O)(=O)N2CC(Cn3ncc4cc(-c5cn[nH]c5)ccc43)CC2(C)C)ccc1F
InChIInChI=1S/C24H26FN5O2S/c1-16-8-21(5-6-22(16)25)33(31,32)30-15-17(10-24(30,2)3)14-29-23-7-4-18(9-19(23)13-28-29)20-11-26-27-12-20/h4-9,11-13,17H,10,14-15H2,1-3H3,(H,26,27)
InChIKeyQCTYHZZMCJRMPH-UHFFFAOYSA-N
XLogP4.36
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-fluoro-3-methylphenyl)sulfonyl-5,5-dimethylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indazole?
The IUPAC name of 1-[[1-(4-fluoro-3-methylphenyl)sulfonyl-5,5-dimethylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indazole (CID 118674447) is 1-[[1-(4-fluoro-3-methylphenyl)sulfonyl-5,5-dimethylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indazole.
What is the SMILES notation for 1-[[1-(4-fluoro-3-methylphenyl)sulfonyl-5,5-dimethylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indazole?
The canonical SMILES for 1-[[1-(4-fluoro-3-methylphenyl)sulfonyl-5,5-dimethylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indazole is Cc1cc(S(=O)(=O)N2CC(Cn3ncc4cc(-c5cn[nH]c5)ccc43)CC2(C)C)ccc1F.
What is the InChIKey of 1-[[1-(4-fluoro-3-methylphenyl)sulfonyl-5,5-dimethylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indazole?
The InChIKey is QCTYHZZMCJRMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O2S/c1-16-8-21(5-6-22(16)25)33(31,32)30-15-17(10-24(30,2)3)14-29-23-7-4-18(9-19(23)13-28-29)20-11-26-27-12-20/h4-9,11-13,17H,10,14-15H2,1-3H3,(H,26,27).
What are the key properties of 1-[[1-(4-fluoro-3-methylphenyl)sulfonyl-5,5-dimethylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indazole?
1-[[1-(4-fluoro-3-methylphenyl)sulfonyl-5,5-dimethylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indazole has a molecular weight of 467.57 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-fluoro-3-methylphenyl)sulfonyl-5,5-dimethylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)indazole is sourced from PubChem (CID 118674447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).