N-[3-[2-(4,4-difluoropiperidin-1-yl)-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-3-methylbenzenesulfonamide

C26H23F5N6O2S2 — CID 162616524

About N-[3-[2-(4,4-difluoropiperidin-1-yl)-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-3-methylbenzenesulfonamide

N-[3-[2-(4,4-difluoropiperidin-1-yl)-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-3-methylbenzenesulfonamide (PubChem CID 162616524) has the molecular formula C26H23F5N6O2S2 and a molecular weight of 610.63 g/mol. Its IUPAC name is N-[3-[2-(4,4-difluoropiperidin-1-yl)-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-3-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[3-[2-(4,4-difluoropiperidin-1-yl)-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-3-methylbenzenesulfonamide
• PubChem CID: 162616524
• Molecular Formula: C26H23F5N6O2S2
• Molecular Weight: 610.63 g/mol
• Exact Mass: 610.12
• IUPAC Name: N-[3-[2-(4,4-difluoropiperidin-1-yl)-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-3-methylbenzenesulfonamide
• SMILES: CNc1nccc(-c2sc(N3CCC(F)(F)CC3)nc2-c2cccc(NS(=O)(=O)c3c(F)ccc(C)c3F)c2F)n1
• InChI: InChI=1S/C26H23F5N6O2S2/c1-14-6-7-16(27)23(19(14)28)41(38,39)36-17-5-3-4-15(20(17)29)21-22(18-8-11-33-24(32-2)34-18)40-25(35-21)37-12-9-26(30,31)10-13-37/h3-8,11,36H,9-10,12-13H2,1-2H3,(H,32,33,34)
• InChIKey: QJRALQFDKRXPRI-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 100.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.63
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(4,4-difluoropiperidin-1-yl)-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-3-methylbenzenesulfonamide?

The IUPAC name of N-[3-[2-(4,4-difluoropiperidin-1-yl)-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-3-methylbenzenesulfonamide (CID 162616524) is N-[3-[2-(4,4-difluoropiperidin-1-yl)-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-3-methylbenzenesulfonamide.

What is the SMILES notation for N-[3-[2-(4,4-difluoropiperidin-1-yl)-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-3-methylbenzenesulfonamide?

The canonical SMILES for N-[3-[2-(4,4-difluoropiperidin-1-yl)-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-3-methylbenzenesulfonamide is CNc1nccc(-c2sc(N3CCC(F)(F)CC3)nc2-c2cccc(NS(=O)(=O)c3c(F)ccc(C)c3F)c2F)n1.

What is the InChIKey of N-[3-[2-(4,4-difluoropiperidin-1-yl)-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-3-methylbenzenesulfonamide?

The InChIKey is QJRALQFDKRXPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F5N6O2S2/c1-14-6-7-16(27)23(19(14)28)41(38,39)36-17-5-3-4-15(20(17)29)21-22(18-8-11-33-24(32-2)34-18)40-25(35-21)37-12-9-26(30,31)10-13-37/h3-8,11,36H,9-10,12-13H2,1-2H3,(H,32,33,34).

What are the key properties of N-[3-[2-(4,4-difluoropiperidin-1-yl)-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-3-methylbenzenesulfonamide?

N-[3-[2-(4,4-difluoropiperidin-1-yl)-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-3-methylbenzenesulfonamide has a molecular weight of 610.63 g/mol, XLogP of 6.07, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-(4,4-difluoropiperidin-1-yl)-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluoro-3-methylbenzenesulfonamide is sourced from PubChem (CID 162616524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).