N-[3-[5-[2-[(2,2-dioxo-2λ6-thiaspiro[3.3]heptan-6-yl)amino]pyrimidin-4-yl]-2-[3-(trideuteriomethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide

C32H32F3N7O4S3 — CID 169078535

About N-[3-[5-[2-[(2,2-dioxo-2λ6-thiaspiro[3.3]heptan-6-yl)amino]pyrimidin-4-yl]-2-[3-(trideuteriomethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide

N-[3-[5-[2-[(2,2-dioxo-2λ6-thiaspiro[3.3]heptan-6-yl)amino]pyrimidin-4-yl]-2-[3-(trideuteriomethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide (PubChem CID 169078535) has the molecular formula C32H32F3N7O4S3 and a molecular weight of 734.87 g/mol. Its IUPAC name is N-[3-[5-[2-[(2,2-dioxo-2λ6-thiaspiro[3.3]heptan-6-yl)amino]pyrimidin-4-yl]-2-[3-(trideuteriomethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[3-[5-[2-[(2,2-dioxo-2λ6-thiaspiro[3.3]heptan-6-yl)amino]pyrimidin-4-yl]-2-[3-(trideuteriomethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
• PubChem CID: 169078535
• Molecular Formula: C32H32F3N7O4S3
• Molecular Weight: 734.87 g/mol
• Exact Mass: 734.18
• IUPAC Name: N-[3-[5-[2-[(2,2-dioxo-2λ6-thiaspiro[3.3]heptan-6-yl)amino]pyrimidin-4-yl]-2-[3-(trideuteriomethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
• SMILES: [2H]C([2H])([2H])N1CC2CCC(C1)N2c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(NC3CC4(C3)CS(=O)(=O)C4)n2)s1
• InChI: InChI=1S/C32H32F3N7O4S3/c1-41-14-19-8-9-20(15-41)42(19)31-39-27(21-4-2-7-24(26(21)35)40-49(45,46)29-22(33)5-3-6-23(29)34)28(47-31)25-10-11-36-30(38-25)37-18-12-32(13-18)16-48(43,44)17-32/h2-7,10-11,18-20,40H,8-9,12-17H2,1H3,(H,36,37,38)/i1D3
• InChIKey: GHGQRVIPRLAOFY-FIBGUPNXSA-N
• XLogP: 4.76
• TPSA: 137.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.87
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[2-[(2,2-dioxo-2λ6-thiaspiro[3.3]heptan-6-yl)amino]pyrimidin-4-yl]-2-[3-(trideuteriomethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?

The IUPAC name of N-[3-[5-[2-[(2,2-dioxo-2λ6-thiaspiro[3.3]heptan-6-yl)amino]pyrimidin-4-yl]-2-[3-(trideuteriomethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide (CID 169078535) is N-[3-[5-[2-[(2,2-dioxo-2λ6-thiaspiro[3.3]heptan-6-yl)amino]pyrimidin-4-yl]-2-[3-(trideuteriomethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide.

What is the SMILES notation for N-[3-[5-[2-[(2,2-dioxo-2λ6-thiaspiro[3.3]heptan-6-yl)amino]pyrimidin-4-yl]-2-[3-(trideuteriomethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?

The canonical SMILES for N-[3-[5-[2-[(2,2-dioxo-2λ6-thiaspiro[3.3]heptan-6-yl)amino]pyrimidin-4-yl]-2-[3-(trideuteriomethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide is [2H]C([2H])([2H])N1CC2CCC(C1)N2c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(NC3CC4(C3)CS(=O)(=O)C4)n2)s1.

What is the InChIKey of N-[3-[5-[2-[(2,2-dioxo-2λ6-thiaspiro[3.3]heptan-6-yl)amino]pyrimidin-4-yl]-2-[3-(trideuteriomethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?

The InChIKey is GHGQRVIPRLAOFY-FIBGUPNXSA-N. The full InChI is InChI=1S/C32H32F3N7O4S3/c1-41-14-19-8-9-20(15-41)42(19)31-39-27(21-4-2-7-24(26(21)35)40-49(45,46)29-22(33)5-3-6-23(29)34)28(47-31)25-10-11-36-30(38-25)37-18-12-32(13-18)16-48(43,44)17-32/h2-7,10-11,18-20,40H,8-9,12-17H2,1H3,(H,36,37,38)/i1D3.

What are the key properties of N-[3-[5-[2-[(2,2-dioxo-2λ6-thiaspiro[3.3]heptan-6-yl)amino]pyrimidin-4-yl]-2-[3-(trideuteriomethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?

N-[3-[5-[2-[(2,2-dioxo-2λ6-thiaspiro[3.3]heptan-6-yl)amino]pyrimidin-4-yl]-2-[3-(trideuteriomethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide has a molecular weight of 734.87 g/mol, XLogP of 4.76, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[2-[(2,2-dioxo-2λ6-thiaspiro[3.3]heptan-6-yl)amino]pyrimidin-4-yl]-2-[3-(trideuteriomethyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide is sourced from PubChem (CID 169078535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).