N-[3-(fluoromethyl)oxetan-3-yl]-4-[4-(2-methylpropanoyl)piperazin-1-yl]-1-(2-trimethylsilylethoxymethyl)indazole-6-sulfonamide

C25H40FN5O5SSi — CID 169032035

IUPACN-[3-(fluoromethyl)oxetan-3-yl]-4-[4-(2-methylpropanoyl)piperazin-1-yl]-1-(2-trimethylsilylethoxymethyl)indazole-6-sulfonamide
SMILESCC(C)C(=O)N1CCN(c2cc(S(=O)(=O)NC3(CF)COC3)cc3c2cnn3COCC[Si](C)(C)C)CC1
InChIInChI=1S/C25H40FN5O5SSi/c1-19(2)24(32)30-8-6-29(7-9-30)22-12-20(37(33,34)28-25(15-26)16-36-17-25)13-23-21(22)14-27-31(23)18-35-10-11-38(3,4)5/h12-14,19,28H,6-11,15-18H2,1-5H3
InChIKeyFLPZBKQODJGBJT-UHFFFAOYSA-N
MW569.78 g/mol
LogP2.67
Rot. Bonds11

About N-[3-(fluoromethyl)oxetan-3-yl]-4-[4-(2-methylpropanoyl)piperazin-1-yl]-1-(2-trimethylsilylethoxymethyl)indazole-6-sulfonamide

N-[3-(fluoromethyl)oxetan-3-yl]-4-[4-(2-methylpropanoyl)piperazin-1-yl]-1-(2-trimethylsilylethoxymethyl)indazole-6-sulfonamide (PubChem CID 169032035) has the molecular formula C25H40FN5O5SSi and a molecular weight of 569.78 g/mol. Its IUPAC name is N-[3-(fluoromethyl)oxetan-3-yl]-4-[4-(2-methylpropanoyl)piperazin-1-yl]-1-(2-trimethylsilylethoxymethyl)indazole-6-sulfonamide.

Molecular Properties

Compound NameN-[3-(fluoromethyl)oxetan-3-yl]-4-[4-(2-methylpropanoyl)piperazin-1-yl]-1-(2-trimethylsilylethoxymethyl)indazole-6-sulfonamide
PubChem CID169032035
Molecular FormulaC25H40FN5O5SSi
Molecular Weight569.78 g/mol
Exact Mass569.25
IUPAC NameN-[3-(fluoromethyl)oxetan-3-yl]-4-[4-(2-methylpropanoyl)piperazin-1-yl]-1-(2-trimethylsilylethoxymethyl)indazole-6-sulfonamide
SMILESCC(C)C(=O)N1CCN(c2cc(S(=O)(=O)NC3(CF)COC3)cc3c2cnn3COCC[Si](C)(C)C)CC1
InChIInChI=1S/C25H40FN5O5SSi/c1-19(2)24(32)30-8-6-29(7-9-30)22-12-20(37(33,34)28-25(15-26)16-36-17-25)13-23-21(22)14-27-31(23)18-35-10-11-38(3,4)5/h12-14,19,28H,6-11,15-18H2,1-5H3
InChIKeyFLPZBKQODJGBJT-UHFFFAOYSA-N
XLogP2.67
TPSA106.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.78
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(fluoromethyl)oxetan-3-yl]-4-[4-(2-methylpropanoyl)piperazin-1-yl]-1-(2-trimethylsilylethoxymethyl)indazole-6-sulfonamide?
The IUPAC name of N-[3-(fluoromethyl)oxetan-3-yl]-4-[4-(2-methylpropanoyl)piperazin-1-yl]-1-(2-trimethylsilylethoxymethyl)indazole-6-sulfonamide (CID 169032035) is N-[3-(fluoromethyl)oxetan-3-yl]-4-[4-(2-methylpropanoyl)piperazin-1-yl]-1-(2-trimethylsilylethoxymethyl)indazole-6-sulfonamide.
What is the SMILES notation for N-[3-(fluoromethyl)oxetan-3-yl]-4-[4-(2-methylpropanoyl)piperazin-1-yl]-1-(2-trimethylsilylethoxymethyl)indazole-6-sulfonamide?
The canonical SMILES for N-[3-(fluoromethyl)oxetan-3-yl]-4-[4-(2-methylpropanoyl)piperazin-1-yl]-1-(2-trimethylsilylethoxymethyl)indazole-6-sulfonamide is CC(C)C(=O)N1CCN(c2cc(S(=O)(=O)NC3(CF)COC3)cc3c2cnn3COCC[Si](C)(C)C)CC1.
What is the InChIKey of N-[3-(fluoromethyl)oxetan-3-yl]-4-[4-(2-methylpropanoyl)piperazin-1-yl]-1-(2-trimethylsilylethoxymethyl)indazole-6-sulfonamide?
The InChIKey is FLPZBKQODJGBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40FN5O5SSi/c1-19(2)24(32)30-8-6-29(7-9-30)22-12-20(37(33,34)28-25(15-26)16-36-17-25)13-23-21(22)14-27-31(23)18-35-10-11-38(3,4)5/h12-14,19,28H,6-11,15-18H2,1-5H3.
What are the key properties of N-[3-(fluoromethyl)oxetan-3-yl]-4-[4-(2-methylpropanoyl)piperazin-1-yl]-1-(2-trimethylsilylethoxymethyl)indazole-6-sulfonamide?
N-[3-(fluoromethyl)oxetan-3-yl]-4-[4-(2-methylpropanoyl)piperazin-1-yl]-1-(2-trimethylsilylethoxymethyl)indazole-6-sulfonamide has a molecular weight of 569.78 g/mol, XLogP of 2.67, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(fluoromethyl)oxetan-3-yl]-4-[4-(2-methylpropanoyl)piperazin-1-yl]-1-(2-trimethylsilylethoxymethyl)indazole-6-sulfonamide is sourced from PubChem (CID 169032035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).