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

C26H18F4N6O3S2 — CID 148719024

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

2,6-difluoro-N-[2-fluoro-3-[2-(5-fluoro-3-pyridinyl)-5-[2-(2-hydroxyethylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide (PubChem CID 148719024) 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-(2-hydroxyethylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 2,6-difluoro-N-[2-fluoro-3-[2-(5-fluoro-3-pyridinyl)-5-[2-(2-hydroxyethylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
• PubChem CID: 148719024
• 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-(2-hydroxyethylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
• SMILES: O=S(=O)(Nc1cccc(-c2nc(-c3cncc(F)c3)sc2-c2ccnc(NCCO)n2)c1F)c1c(F)cccc1F
• InChI: InChI=1S/C26H18F4N6O3S2/c27-15-11-14(12-31-13-15)25-35-22(23(40-25)20-7-8-32-26(34-20)33-9-10-37)16-3-1-6-19(21(16)30)36-41(38,39)24-17(28)4-2-5-18(24)29/h1-8,11-13,36-37H,9-10H2,(H,32,33,34)
• InChIKey: NYRZFXVNSSBRLQ-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 129.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.60
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	3
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-(2-hydroxyethylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide?

The IUPAC name of 2,6-difluoro-N-[2-fluoro-3-[2-(5-fluoro-3-pyridinyl)-5-[2-(2-hydroxyethylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide (CID 148719024) is 2,6-difluoro-N-[2-fluoro-3-[2-(5-fluoro-3-pyridinyl)-5-[2-(2-hydroxyethylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide.

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

The canonical SMILES for 2,6-difluoro-N-[2-fluoro-3-[2-(5-fluoro-3-pyridinyl)-5-[2-(2-hydroxyethylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide is O=S(=O)(Nc1cccc(-c2nc(-c3cncc(F)c3)sc2-c2ccnc(NCCO)n2)c1F)c1c(F)cccc1F.

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

The InChIKey is NYRZFXVNSSBRLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F4N6O3S2/c27-15-11-14(12-31-13-15)25-35-22(23(40-25)20-7-8-32-26(34-20)33-9-10-37)16-3-1-6-19(21(16)30)36-41(38,39)24-17(28)4-2-5-18(24)29/h1-8,11-13,36-37H,9-10H2,(H,32,33,34).

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

2,6-difluoro-N-[2-fluoro-3-[2-(5-fluoro-3-pyridinyl)-5-[2-(2-hydroxyethylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide has a molecular weight of 602.60 g/mol, XLogP of 5.09, 9 rotatable bonds, 3 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-(2-hydroxyethylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 148719024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).