N-[(R)-[3-(2-bromo-5-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-cyclopropylmethyl]-2-methylpropane-2-sulfonamide

C23H35BrFN3O3SSi — CID 69237694

IUPACN-[(R)-[3-(2-bromo-5-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-cyclopropylmethyl]-2-methylpropane-2-sulfonamide
SMILESCC(C)(C)S(=O)(=O)N[C@@H](c1cn(COCC[Si](C)(C)C)nc1-c1cc(F)ccc1Br)C1CC1
InChIInChI=1S/C23H35BrFN3O3SSi/c1-23(2,3)32(29,30)27-21(16-7-8-16)19-14-28(15-31-11-12-33(4,5)6)26-22(19)18-13-17(25)9-10-20(18)24/h9-10,13-14,16,21,27H,7-8,11-12,15H2,1-6H3/t21-/m1/s1
InChIKeyIOTQCKIXRCFGIA-OAQYLSRUSA-N
MW560.61 g/mol
LogP5.93
Rot. Bonds10

About N-[(R)-[3-(2-bromo-5-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-cyclopropylmethyl]-2-methylpropane-2-sulfonamide

N-[(R)-[3-(2-bromo-5-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-cyclopropylmethyl]-2-methylpropane-2-sulfonamide (PubChem CID 69237694) has the molecular formula C23H35BrFN3O3SSi and a molecular weight of 560.61 g/mol. Its IUPAC name is N-[(R)-[3-(2-bromo-5-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-cyclopropylmethyl]-2-methylpropane-2-sulfonamide.

Molecular Properties

Compound NameN-[(R)-[3-(2-bromo-5-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-cyclopropylmethyl]-2-methylpropane-2-sulfonamide
PubChem CID69237694
Molecular FormulaC23H35BrFN3O3SSi
Molecular Weight560.61 g/mol
Exact Mass559.13
IUPAC NameN-[(R)-[3-(2-bromo-5-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-cyclopropylmethyl]-2-methylpropane-2-sulfonamide
SMILESCC(C)(C)S(=O)(=O)N[C@@H](c1cn(COCC[Si](C)(C)C)nc1-c1cc(F)ccc1Br)C1CC1
InChIInChI=1S/C23H35BrFN3O3SSi/c1-23(2,3)32(29,30)27-21(16-7-8-16)19-14-28(15-31-11-12-33(4,5)6)26-22(19)18-13-17(25)9-10-20(18)24/h9-10,13-14,16,21,27H,7-8,11-12,15H2,1-6H3/t21-/m1/s1
InChIKeyIOTQCKIXRCFGIA-OAQYLSRUSA-N
XLogP5.93
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.61
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(R)-[3-(2-bromo-5-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-cyclopropylmethyl]-2-methylpropane-2-sulfonamide?
The IUPAC name of N-[(R)-[3-(2-bromo-5-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-cyclopropylmethyl]-2-methylpropane-2-sulfonamide (CID 69237694) is N-[(R)-[3-(2-bromo-5-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-cyclopropylmethyl]-2-methylpropane-2-sulfonamide.
What is the SMILES notation for N-[(R)-[3-(2-bromo-5-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-cyclopropylmethyl]-2-methylpropane-2-sulfonamide?
The canonical SMILES for N-[(R)-[3-(2-bromo-5-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-cyclopropylmethyl]-2-methylpropane-2-sulfonamide is CC(C)(C)S(=O)(=O)N[C@@H](c1cn(COCC[Si](C)(C)C)nc1-c1cc(F)ccc1Br)C1CC1.
What is the InChIKey of N-[(R)-[3-(2-bromo-5-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-cyclopropylmethyl]-2-methylpropane-2-sulfonamide?
The InChIKey is IOTQCKIXRCFGIA-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H35BrFN3O3SSi/c1-23(2,3)32(29,30)27-21(16-7-8-16)19-14-28(15-31-11-12-33(4,5)6)26-22(19)18-13-17(25)9-10-20(18)24/h9-10,13-14,16,21,27H,7-8,11-12,15H2,1-6H3/t21-/m1/s1.
What are the key properties of N-[(R)-[3-(2-bromo-5-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-cyclopropylmethyl]-2-methylpropane-2-sulfonamide?
N-[(R)-[3-(2-bromo-5-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-cyclopropylmethyl]-2-methylpropane-2-sulfonamide has a molecular weight of 560.61 g/mol, XLogP of 5.93, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-[3-(2-bromo-5-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-cyclopropylmethyl]-2-methylpropane-2-sulfonamide is sourced from PubChem (CID 69237694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).