2,6-difluoro-N-[2-fluoro-3-[2-(5-fluoro-3-pyridinyl)-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-5-methoxyphenyl]benzenesulfonamide

C26H18F4N6O3S2 — CID 146999501

About 2,6-difluoro-N-[2-fluoro-3-[2-(5-fluoro-3-pyridinyl)-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-5-methoxyphenyl]benzenesulfonamide

2,6-difluoro-N-[2-fluoro-3-[2-(5-fluoro-3-pyridinyl)-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-5-methoxyphenyl]benzenesulfonamide (PubChem CID 146999501) has the molecular formula C26H18F4N6O3S2 and a molecular weight of 602.60 g/mol. Its IUPAC name is 2,6-difluoro-N-[2-fluoro-3-[2-(5-fluoro-3-pyridinyl)-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-5-methoxyphenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2,6-difluoro-N-[2-fluoro-3-[2-(5-fluoro-3-pyridinyl)-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-5-methoxyphenyl]benzenesulfonamide
• PubChem CID: 146999501
• Molecular Formula: C26H18F4N6O3S2
• Molecular Weight: 602.60 g/mol
• Exact Mass: 602.08
• IUPAC Name: 2,6-difluoro-N-[2-fluoro-3-[2-(5-fluoro-3-pyridinyl)-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-5-methoxyphenyl]benzenesulfonamide
• SMILES: CNc1nccc(-c2sc(-c3cncc(F)c3)nc2-c2cc(OC)cc(NS(=O)(=O)c3c(F)cccc3F)c2F)n1
• InChI: InChI=1S/C26H18F4N6O3S2/c1-31-26-33-7-6-19(34-26)23-22(35-25(40-23)13-8-14(27)12-32-11-13)16-9-15(39-2)10-20(21(16)30)36-41(37,38)24-17(28)4-3-5-18(24)29/h3-12,36H,1-2H3,(H,31,33,34)
• InChIKey: ARTHAULQGUXDEN-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 118.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.60
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2,6-difluoro-N-[2-fluoro-3-[2-(5-fluoro-3-pyridinyl)-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-5-methoxyphenyl]benzenesulfonamide (CID 146999501) is 2,6-difluoro-N-[2-fluoro-3-[2-(5-fluoro-3-pyridinyl)-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-5-methoxyphenyl]benzenesulfonamide.

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

The canonical SMILES for 2,6-difluoro-N-[2-fluoro-3-[2-(5-fluoro-3-pyridinyl)-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-5-methoxyphenyl]benzenesulfonamide is CNc1nccc(-c2sc(-c3cncc(F)c3)nc2-c2cc(OC)cc(NS(=O)(=O)c3c(F)cccc3F)c2F)n1.

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

The InChIKey is ARTHAULQGUXDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F4N6O3S2/c1-31-26-33-7-6-19(34-26)23-22(35-25(40-23)13-8-14(27)12-32-11-13)16-9-15(39-2)10-20(21(16)30)36-41(37,38)24-17(28)4-3-5-18(24)29/h3-12,36H,1-2H3,(H,31,33,34).

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

2,6-difluoro-N-[2-fluoro-3-[2-(5-fluoro-3-pyridinyl)-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-5-methoxyphenyl]benzenesulfonamide has a molecular weight of 602.60 g/mol, XLogP of 5.74, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-difluoro-N-[2-fluoro-3-[2-(5-fluoro-3-pyridinyl)-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-5-methoxyphenyl]benzenesulfonamide is sourced from PubChem (CID 146999501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).