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

C24H20F3N5O3S — CID 146529284

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

1-(3-methylphenyl)-N-[2,3,6-trifluoro-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide (PubChem CID 146529284) has the molecular formula C24H20F3N5O3S and a molecular weight of 515.52 g/mol. Its IUPAC name is 1-(3-methylphenyl)-N-[2,3,6-trifluoro-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: 1-(3-methylphenyl)-N-[2,3,6-trifluoro-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide
• PubChem CID: 146529284
• Molecular Formula: C24H20F3N5O3S
• Molecular Weight: 515.52 g/mol
• Exact Mass: 515.12
• IUPAC Name: 1-(3-methylphenyl)-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)Cc3cccc(C)c3)c(F)c2F)n1
• InChI: InChI=1S/C24H20F3N5O3S/c1-14-5-3-6-15(11-14)13-36(33,34)32-22-17(25)12-19(20(26)21(22)27)35-23-16(7-4-9-29-23)18-8-10-30-24(28-2)31-18/h3-12,32H,13H2,1-2H3,(H,28,30,31)
• InChIKey: FQOBTNDMLVDXGZ-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 106.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.52
LogP ≤ 5	5.04
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-(3-methylphenyl)-N-[2,3,6-trifluoro-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide?

The IUPAC name of 1-(3-methylphenyl)-N-[2,3,6-trifluoro-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide (CID 146529284) is 1-(3-methylphenyl)-N-[2,3,6-trifluoro-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide.

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

The canonical SMILES for 1-(3-methylphenyl)-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)Cc3cccc(C)c3)c(F)c2F)n1.

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

The InChIKey is FQOBTNDMLVDXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N5O3S/c1-14-5-3-6-15(11-14)13-36(33,34)32-22-17(25)12-19(20(26)21(22)27)35-23-16(7-4-9-29-23)18-8-10-30-24(28-2)31-18/h3-12,32H,13H2,1-2H3,(H,28,30,31).

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

1-(3-methylphenyl)-N-[2,3,6-trifluoro-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide has a molecular weight of 515.52 g/mol, XLogP of 5.04, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-methylphenyl)-N-[2,3,6-trifluoro-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide is sourced from PubChem (CID 146529284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).