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

C23H35BrFN3O2SSi — CID 67505425

IUPACN-[(R)-[3-(2-bromo-5-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-cyclopropylmethyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N[C@@H](c1cn(COCC[Si](C)(C)C)nc1-c1cc(F)ccc1Br)C1CC1
InChIInChI=1S/C23H35BrFN3O2SSi/c1-23(2,3)31(29)27-21(16-7-8-16)19-14-28(15-30-11-12-32(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-,31?/m1/s1
InChIKeyAZUHTXLRXCEIOY-UBIBJYAGSA-N
MW544.61 g/mol
LogP6.27
Rot. Bonds10

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

N-[(R)-[3-(2-bromo-5-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-cyclopropylmethyl]-2-methylpropane-2-sulfinamide (PubChem CID 67505425) has the molecular formula C23H35BrFN3O2SSi and a molecular weight of 544.61 g/mol. Its IUPAC name is N-[(R)-[3-(2-bromo-5-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-cyclopropylmethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(R)-[3-(2-bromo-5-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-cyclopropylmethyl]-2-methylpropane-2-sulfinamide
PubChem CID67505425
Molecular FormulaC23H35BrFN3O2SSi
Molecular Weight544.61 g/mol
Exact Mass543.14
IUPAC NameN-[(R)-[3-(2-bromo-5-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-cyclopropylmethyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N[C@@H](c1cn(COCC[Si](C)(C)C)nc1-c1cc(F)ccc1Br)C1CC1
InChIInChI=1S/C23H35BrFN3O2SSi/c1-23(2,3)31(29)27-21(16-7-8-16)19-14-28(15-30-11-12-32(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-,31?/m1/s1
InChIKeyAZUHTXLRXCEIOY-UBIBJYAGSA-N
XLogP6.27
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.61
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(R)-[3-(2-bromo-5-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-cyclopropylmethyl]-2-methylpropane-2-sulfinamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-sulfinamide?
The IUPAC name of N-[(R)-[3-(2-bromo-5-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-cyclopropylmethyl]-2-methylpropane-2-sulfinamide (CID 67505425) is N-[(R)-[3-(2-bromo-5-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-cyclopropylmethyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(R)-[3-(2-bromo-5-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-cyclopropylmethyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(R)-[3-(2-bromo-5-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-cyclopropylmethyl]-2-methylpropane-2-sulfinamide is CC(C)(C)S(=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-sulfinamide?
The InChIKey is AZUHTXLRXCEIOY-UBIBJYAGSA-N. The full InChI is InChI=1S/C23H35BrFN3O2SSi/c1-23(2,3)31(29)27-21(16-7-8-16)19-14-28(15-30-11-12-32(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-,31?/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-sulfinamide?
N-[(R)-[3-(2-bromo-5-fluorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]-cyclopropylmethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 544.61 g/mol, XLogP of 6.27, 10 rotatable bonds, 1 hydrogen bond donors, and 4 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-sulfinamide is sourced from PubChem (CID 67505425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).