1-phenyl-N-[2,3,6-trifluoro-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide

C23H18F3N5O3S — CID 146528089

About 1-phenyl-N-[2,3,6-trifluoro-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide

1-phenyl-N-[2,3,6-trifluoro-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide (PubChem CID 146528089) has the molecular formula C23H18F3N5O3S and a molecular weight of 501.49 g/mol. Its IUPAC name is 1-phenyl-N-[2,3,6-trifluoro-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: 1-phenyl-N-[2,3,6-trifluoro-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide
• PubChem CID: 146528089
• Molecular Formula: C23H18F3N5O3S
• Molecular Weight: 501.49 g/mol
• Exact Mass: 501.11
• IUPAC Name: 1-phenyl-N-[2,3,6-trifluoro-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide
• SMILES: CNc1nccc(-c2cccnc2Oc2cc(F)c(NS(=O)(=O)Cc3ccccc3)c(F)c2F)n1
• InChI: InChI=1S/C23H18F3N5O3S/c1-27-23-29-11-9-17(30-23)15-8-5-10-28-22(15)34-18-12-16(24)21(20(26)19(18)25)31-35(32,33)13-14-6-3-2-4-7-14/h2-12,31H,13H2,1H3,(H,27,29,30)
• InChIKey: LLLRHXHEUYSUGU-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 106.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.49
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-N-[2,3,6-trifluoro-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide?

The IUPAC name of 1-phenyl-N-[2,3,6-trifluoro-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide (CID 146528089) is 1-phenyl-N-[2,3,6-trifluoro-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide.

What is the SMILES notation for 1-phenyl-N-[2,3,6-trifluoro-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide?

The canonical SMILES for 1-phenyl-N-[2,3,6-trifluoro-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide is CNc1nccc(-c2cccnc2Oc2cc(F)c(NS(=O)(=O)Cc3ccccc3)c(F)c2F)n1.

What is the InChIKey of 1-phenyl-N-[2,3,6-trifluoro-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide?

The InChIKey is LLLRHXHEUYSUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N5O3S/c1-27-23-29-11-9-17(30-23)15-8-5-10-28-22(15)34-18-12-16(24)21(20(26)19(18)25)31-35(32,33)13-14-6-3-2-4-7-14/h2-12,31H,13H2,1H3,(H,27,29,30).

What are the key properties of 1-phenyl-N-[2,3,6-trifluoro-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide?

1-phenyl-N-[2,3,6-trifluoro-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide has a molecular weight of 501.49 g/mol, XLogP of 4.73, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-phenyl-N-[2,3,6-trifluoro-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide is sourced from PubChem (CID 146528089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).