N-[3-[2-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-bicyclo[1.1.1]pentanyl]-5-[2-[(2,2-dioxo-2λ6-thiaspiro[3.3]heptan-6-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide

C47H46F3N5O5S3Si — CID 169078437

About N-[3-[2-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-bicyclo[1.1.1]pentanyl]-5-[2-[(2,2-dioxo-2λ6-thiaspiro[3.3]heptan-6-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide

N-[3-[2-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-bicyclo[1.1.1]pentanyl]-5-[2-[(2,2-dioxo-2λ6-thiaspiro[3.3]heptan-6-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide (PubChem CID 169078437) has the molecular formula C47H46F3N5O5S3Si and a molecular weight of 942.20 g/mol. Its IUPAC name is N-[3-[2-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-bicyclo[1.1.1]pentanyl]-5-[2-[(2,2-dioxo-2λ6-thiaspiro[3.3]heptan-6-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[3-[2-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-bicyclo[1.1.1]pentanyl]-5-[2-[(2,2-dioxo-2λ6-thiaspiro[3.3]heptan-6-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
• PubChem CID: 169078437
• Molecular Formula: C47H46F3N5O5S3Si
• Molecular Weight: 942.20 g/mol
• Exact Mass: 941.24
• IUPAC Name: N-[3-[2-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-bicyclo[1.1.1]pentanyl]-5-[2-[(2,2-dioxo-2λ6-thiaspiro[3.3]heptan-6-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
• SMILES: CC(C)(C)[Si](OCC12CC(c3nc(-c4cccc(NS(=O)(=O)c5c(F)cccc5F)c4F)c(-c4ccnc(NC5CC6(C5)CS(=O)(=O)C6)n4)s3)(C1)C2)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C47H46F3N5O5S3Si/c1-44(2,3)64(31-12-6-4-7-13-31,32-14-8-5-9-15-32)60-27-46-24-47(25-46,26-46)42-54-39(33-16-10-19-36(38(33)50)55-63(58,59)41-34(48)17-11-18-35(41)49)40(61-42)37-20-21-51-43(53-37)52-30-22-45(23-30)28-62(56,57)29-45/h4-21,30,55H,22-29H2,1-3H3,(H,51,52,53)
• InChIKey: CMWOJIVZJCIIOL-UHFFFAOYSA-N
• XLogP: 8.47
• TPSA: 140.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	942.20
LogP ≤ 5	8.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-bicyclo[1.1.1]pentanyl]-5-[2-[(2,2-dioxo-2λ6-thiaspiro[3.3]heptan-6-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?

The IUPAC name of N-[3-[2-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-bicyclo[1.1.1]pentanyl]-5-[2-[(2,2-dioxo-2λ6-thiaspiro[3.3]heptan-6-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide (CID 169078437) is N-[3-[2-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-bicyclo[1.1.1]pentanyl]-5-[2-[(2,2-dioxo-2λ6-thiaspiro[3.3]heptan-6-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide.

What is the SMILES notation for N-[3-[2-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-bicyclo[1.1.1]pentanyl]-5-[2-[(2,2-dioxo-2λ6-thiaspiro[3.3]heptan-6-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?

The canonical SMILES for N-[3-[2-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-bicyclo[1.1.1]pentanyl]-5-[2-[(2,2-dioxo-2λ6-thiaspiro[3.3]heptan-6-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide is CC(C)(C)[Si](OCC12CC(c3nc(-c4cccc(NS(=O)(=O)c5c(F)cccc5F)c4F)c(-c4ccnc(NC5CC6(C5)CS(=O)(=O)C6)n4)s3)(C1)C2)(c1ccccc1)c1ccccc1.

What is the InChIKey of N-[3-[2-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-bicyclo[1.1.1]pentanyl]-5-[2-[(2,2-dioxo-2λ6-thiaspiro[3.3]heptan-6-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?

The InChIKey is CMWOJIVZJCIIOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H46F3N5O5S3Si/c1-44(2,3)64(31-12-6-4-7-13-31,32-14-8-5-9-15-32)60-27-46-24-47(25-46,26-46)42-54-39(33-16-10-19-36(38(33)50)55-63(58,59)41-34(48)17-11-18-35(41)49)40(61-42)37-20-21-51-43(53-37)52-30-22-45(23-30)28-62(56,57)29-45/h4-21,30,55H,22-29H2,1-3H3,(H,51,52,53).

What are the key properties of N-[3-[2-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-bicyclo[1.1.1]pentanyl]-5-[2-[(2,2-dioxo-2λ6-thiaspiro[3.3]heptan-6-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?

N-[3-[2-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-bicyclo[1.1.1]pentanyl]-5-[2-[(2,2-dioxo-2λ6-thiaspiro[3.3]heptan-6-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide has a molecular weight of 942.20 g/mol, XLogP of 8.47, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-bicyclo[1.1.1]pentanyl]-5-[2-[(2,2-dioxo-2λ6-thiaspiro[3.3]heptan-6-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide is sourced from PubChem (CID 169078437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).