2-[5-[(S)-[(3R)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone

C32H36ClF3N2O4SSi — CID 58048532

About 2-[5-[(S)-[(3R)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone

2-[5-[(S)-[(3R)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone (PubChem CID 58048532) has the molecular formula C32H36ClF3N2O4SSi and a molecular weight of 665.25 g/mol. Its IUPAC name is 2-[5-[(S)-[(3R)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone.

Molecular Properties

• Compound Name: 2-[5-[(S)-[(3R)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone
• PubChem CID: 58048532
• Molecular Formula: C32H36ClF3N2O4SSi
• Molecular Weight: 665.25 g/mol
• Exact Mass: 664.18
• IUPAC Name: 2-[5-[(S)-[(3R)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone
• SMILES: CC(C)(C)[Si](C)(C)O[C@@H]1CCN([C@H](c2cnc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)s2)c2ccc(F)cc2Cl)C1
• InChI: InChI=1S/C32H36ClF3N2O4SSi/c1-30(2,3)44(4,5)42-21-10-13-38(18-21)29(22-8-7-20(34)15-23(22)33)26-17-37-28(43-26)16-27(39)31(11-12-31)19-6-9-24-25(14-19)41-32(35,36)40-24/h6-9,14-15,17,21,29H,10-13,16,18H2,1-5H3/t21-,29+/m1/s1
• InChIKey: BBKJQPVKYIHJFH-PBBNMVCDSA-N
• XLogP: 8.29
• TPSA: 60.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.25
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(S)-[(3R)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone?

The IUPAC name of 2-[5-[(S)-[(3R)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone (CID 58048532) is 2-[5-[(S)-[(3R)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone.

What is the SMILES notation for 2-[5-[(S)-[(3R)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone?

The canonical SMILES for 2-[5-[(S)-[(3R)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone is CC(C)(C)[Si](C)(C)O[C@@H]1CCN([C@H](c2cnc(CC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)s2)c2ccc(F)cc2Cl)C1.

What is the InChIKey of 2-[5-[(S)-[(3R)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone?

The InChIKey is BBKJQPVKYIHJFH-PBBNMVCDSA-N. The full InChI is InChI=1S/C32H36ClF3N2O4SSi/c1-30(2,3)44(4,5)42-21-10-13-38(18-21)29(22-8-7-20(34)15-23(22)33)26-17-37-28(43-26)16-27(39)31(11-12-31)19-6-9-24-25(14-19)41-32(35,36)40-24/h6-9,14-15,17,21,29H,10-13,16,18H2,1-5H3/t21-,29+/m1/s1.

What are the key properties of 2-[5-[(S)-[(3R)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone?

2-[5-[(S)-[(3R)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone has a molecular weight of 665.25 g/mol, XLogP of 8.29, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(S)-[(3R)-3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanone is sourced from PubChem (CID 58048532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).