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

C27H19F4N5O2S2 — CID 148885978

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

2,6-difluoro-N-[2-fluoro-3-[2-(3-fluorophenyl)-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-3-methylbenzenesulfonamide (PubChem CID 148885978) has the molecular formula C27H19F4N5O2S2 and a molecular weight of 585.61 g/mol. Its IUPAC name is 2,6-difluoro-N-[2-fluoro-3-[2-(3-fluorophenyl)-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-3-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: 2,6-difluoro-N-[2-fluoro-3-[2-(3-fluorophenyl)-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-3-methylbenzenesulfonamide
• PubChem CID: 148885978
• Molecular Formula: C27H19F4N5O2S2
• Molecular Weight: 585.61 g/mol
• Exact Mass: 585.09
• IUPAC Name: 2,6-difluoro-N-[2-fluoro-3-[2-(3-fluorophenyl)-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-3-methylbenzenesulfonamide
• SMILES: CNc1nccc(-c2sc(-c3cccc(F)c3)nc2-c2cccc(NS(=O)(=O)c3c(F)ccc(C)c3F)c2F)n1
• InChI: InChI=1S/C27H19F4N5O2S2/c1-14-9-10-18(29)25(21(14)30)40(37,38)36-19-8-4-7-17(22(19)31)23-24(20-11-12-33-27(32-2)34-20)39-26(35-23)15-5-3-6-16(28)13-15/h3-13,36H,1-2H3,(H,32,33,34)
• InChIKey: PDZHTHCDNXKEGR-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 96.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.61
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2,6-difluoro-N-[2-fluoro-3-[2-(3-fluorophenyl)-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-3-methylbenzenesulfonamide (CID 148885978) is 2,6-difluoro-N-[2-fluoro-3-[2-(3-fluorophenyl)-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-3-methylbenzenesulfonamide.

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

The canonical SMILES for 2,6-difluoro-N-[2-fluoro-3-[2-(3-fluorophenyl)-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-3-methylbenzenesulfonamide is CNc1nccc(-c2sc(-c3cccc(F)c3)nc2-c2cccc(NS(=O)(=O)c3c(F)ccc(C)c3F)c2F)n1.

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

The InChIKey is PDZHTHCDNXKEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F4N5O2S2/c1-14-9-10-18(29)25(21(14)30)40(37,38)36-19-8-4-7-17(22(19)31)23-24(20-11-12-33-27(32-2)34-20)39-26(35-23)15-5-3-6-16(28)13-15/h3-13,36H,1-2H3,(H,32,33,34).

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

2,6-difluoro-N-[2-fluoro-3-[2-(3-fluorophenyl)-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-3-methylbenzenesulfonamide has a molecular weight of 585.61 g/mol, XLogP of 6.64, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-difluoro-N-[2-fluoro-3-[2-(3-fluorophenyl)-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]-3-methylbenzenesulfonamide is sourced from PubChem (CID 148885978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).