N-[3-[2-[(2R,6R)-4-(3,3-difluorocyclobutyl)-2,6-dimethylpiperazin-1-yl]-5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide

C34H36F5N7O4S3 — CID 170242350

About N-[3-[2-[(2R,6R)-4-(3,3-difluorocyclobutyl)-2,6-dimethylpiperazin-1-yl]-5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide

N-[3-[2-[(2R,6R)-4-(3,3-difluorocyclobutyl)-2,6-dimethylpiperazin-1-yl]-5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide (PubChem CID 170242350) has the molecular formula C34H36F5N7O4S3 and a molecular weight of 797.90 g/mol. Its IUPAC name is N-[3-[2-[(2R,6R)-4-(3,3-difluorocyclobutyl)-2,6-dimethylpiperazin-1-yl]-5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[3-[2-[(2R,6R)-4-(3,3-difluorocyclobutyl)-2,6-dimethylpiperazin-1-yl]-5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
• PubChem CID: 170242350
• Molecular Formula: C34H36F5N7O4S3
• Molecular Weight: 797.90 g/mol
• Exact Mass: 797.19
• IUPAC Name: N-[3-[2-[(2R,6R)-4-(3,3-difluorocyclobutyl)-2,6-dimethylpiperazin-1-yl]-5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
• SMILES: C[C@@H]1CN(C2CC(F)(F)C2)C[C@@H](C)N1c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(NC3CCS(=O)(=O)CC3)n2)s1
• InChI: InChI=1S/C34H36F5N7O4S3/c1-19-17-45(22-15-34(38,39)16-22)18-20(2)46(19)33-43-29(30(51-33)27-9-12-40-32(42-27)41-21-10-13-52(47,48)14-11-21)23-5-3-8-26(28(23)37)44-53(49,50)31-24(35)6-4-7-25(31)36/h3-9,12,19-22,44H,10-11,13-18H2,1-2H3,(H,40,41,42)/t19-,20-/m1/s1
• InChIKey: RLVNQXBKCVYGTJ-WOJBJXKFSA-N
• XLogP: 6.17
• TPSA: 137.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	797.90
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(2R,6R)-4-(3,3-difluorocyclobutyl)-2,6-dimethylpiperazin-1-yl]-5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?

The IUPAC name of N-[3-[2-[(2R,6R)-4-(3,3-difluorocyclobutyl)-2,6-dimethylpiperazin-1-yl]-5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide (CID 170242350) is N-[3-[2-[(2R,6R)-4-(3,3-difluorocyclobutyl)-2,6-dimethylpiperazin-1-yl]-5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide.

What is the SMILES notation for N-[3-[2-[(2R,6R)-4-(3,3-difluorocyclobutyl)-2,6-dimethylpiperazin-1-yl]-5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?

The canonical SMILES for N-[3-[2-[(2R,6R)-4-(3,3-difluorocyclobutyl)-2,6-dimethylpiperazin-1-yl]-5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide is C[C@@H]1CN(C2CC(F)(F)C2)C[C@@H](C)N1c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(NC3CCS(=O)(=O)CC3)n2)s1.

What is the InChIKey of N-[3-[2-[(2R,6R)-4-(3,3-difluorocyclobutyl)-2,6-dimethylpiperazin-1-yl]-5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?

The InChIKey is RLVNQXBKCVYGTJ-WOJBJXKFSA-N. The full InChI is InChI=1S/C34H36F5N7O4S3/c1-19-17-45(22-15-34(38,39)16-22)18-20(2)46(19)33-43-29(30(51-33)27-9-12-40-32(42-27)41-21-10-13-52(47,48)14-11-21)23-5-3-8-26(28(23)37)44-53(49,50)31-24(35)6-4-7-25(31)36/h3-9,12,19-22,44H,10-11,13-18H2,1-2H3,(H,40,41,42)/t19-,20-/m1/s1.

What are the key properties of N-[3-[2-[(2R,6R)-4-(3,3-difluorocyclobutyl)-2,6-dimethylpiperazin-1-yl]-5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?

N-[3-[2-[(2R,6R)-4-(3,3-difluorocyclobutyl)-2,6-dimethylpiperazin-1-yl]-5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide has a molecular weight of 797.90 g/mol, XLogP of 6.17, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[(2R,6R)-4-(3,3-difluorocyclobutyl)-2,6-dimethylpiperazin-1-yl]-5-[2-[(1,1-dioxothian-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide is sourced from PubChem (CID 170242350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).