2,3,4,5-tetrafluoro-N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-6-(fluoromethyl)benzenesulfonamide

C26H21F6N5O4S — CID 169274895

About 2,3,4,5-tetrafluoro-N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-6-(fluoromethyl)benzenesulfonamide

2,3,4,5-tetrafluoro-N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-6-(fluoromethyl)benzenesulfonamide (PubChem CID 169274895) has the molecular formula C26H21F6N5O4S and a molecular weight of 613.54 g/mol. Its IUPAC name is 2,3,4,5-tetrafluoro-N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-6-(fluoromethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: 2,3,4,5-tetrafluoro-N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-6-(fluoromethyl)benzenesulfonamide
• PubChem CID: 169274895
• Molecular Formula: C26H21F6N5O4S
• Molecular Weight: 613.54 g/mol
• Exact Mass: 613.12
• IUPAC Name: 2,3,4,5-tetrafluoro-N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-6-(fluoromethyl)benzenesulfonamide
• SMILES: COCCOc1ccc(Nc2ncc(F)c(Nc3cccc(NS(=O)(=O)c4c(F)c(F)c(F)c(F)c4CF)c3)n2)cc1
• InChI: InChI=1S/C26H21F6N5O4S/c1-40-9-10-41-17-7-5-14(6-8-17)35-26-33-13-19(28)25(36-26)34-15-3-2-4-16(11-15)37-42(38,39)24-18(12-27)20(29)21(30)22(31)23(24)32/h2-8,11,13,37H,9-10,12H2,1H3,(H2,33,34,35,36)
• InChIKey: RAXOBYLXAHBOHE-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 114.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.54
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrafluoro-N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-6-(fluoromethyl)benzenesulfonamide?

The IUPAC name of 2,3,4,5-tetrafluoro-N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-6-(fluoromethyl)benzenesulfonamide (CID 169274895) is 2,3,4,5-tetrafluoro-N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-6-(fluoromethyl)benzenesulfonamide.

What is the SMILES notation for 2,3,4,5-tetrafluoro-N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-6-(fluoromethyl)benzenesulfonamide?

The canonical SMILES for 2,3,4,5-tetrafluoro-N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-6-(fluoromethyl)benzenesulfonamide is COCCOc1ccc(Nc2ncc(F)c(Nc3cccc(NS(=O)(=O)c4c(F)c(F)c(F)c(F)c4CF)c3)n2)cc1.

What is the InChIKey of 2,3,4,5-tetrafluoro-N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-6-(fluoromethyl)benzenesulfonamide?

The InChIKey is RAXOBYLXAHBOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F6N5O4S/c1-40-9-10-41-17-7-5-14(6-8-17)35-26-33-13-19(28)25(36-26)34-15-3-2-4-16(11-15)37-42(38,39)24-18(12-27)20(29)21(30)22(31)23(24)32/h2-8,11,13,37H,9-10,12H2,1H3,(H2,33,34,35,36).

What are the key properties of 2,3,4,5-tetrafluoro-N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-6-(fluoromethyl)benzenesulfonamide?

2,3,4,5-tetrafluoro-N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-6-(fluoromethyl)benzenesulfonamide has a molecular weight of 613.54 g/mol, XLogP of 5.95, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,4,5-tetrafluoro-N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-6-(fluoromethyl)benzenesulfonamide is sourced from PubChem (CID 169274895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).