1-(2-fluoro-4-methylphenyl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide

C28H25F5N6O3S — CID 146528247

About 1-(2-fluoro-4-methylphenyl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide

1-(2-fluoro-4-methylphenyl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide (PubChem CID 146528247) has the molecular formula C28H25F5N6O3S and a molecular weight of 620.60 g/mol. Its IUPAC name is 1-(2-fluoro-4-methylphenyl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: 1-(2-fluoro-4-methylphenyl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide
• PubChem CID: 146528247
• Molecular Formula: C28H25F5N6O3S
• Molecular Weight: 620.60 g/mol
• Exact Mass: 620.16
• IUPAC Name: 1-(2-fluoro-4-methylphenyl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide
• SMILES: Cc1ccc(CS(=O)(=O)Nc2c(F)cc(Oc3ncccc3-c3ccnc(NC4CNC[C@@H](F)C4)n3)c(F)c2F)c(F)c1
• InChI: InChI=1S/C28H25F5N6O3S/c1-15-4-5-16(20(30)9-15)14-43(40,41)39-26-21(31)11-23(24(32)25(26)33)42-27-19(3-2-7-35-27)22-6-8-36-28(38-22)37-18-10-17(29)12-34-13-18/h2-9,11,17-18,34,39H,10,12-14H2,1H3,(H,36,37,38)/t17-,18?/m0/s1
• InChIKey: LJDNFPXLQCFESM-ZENAZSQFSA-N
• XLogP: 5.25
• TPSA: 118.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.60
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-4-methylphenyl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide?

The IUPAC name of 1-(2-fluoro-4-methylphenyl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide (CID 146528247) is 1-(2-fluoro-4-methylphenyl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide.

What is the SMILES notation for 1-(2-fluoro-4-methylphenyl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide?

The canonical SMILES for 1-(2-fluoro-4-methylphenyl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide is Cc1ccc(CS(=O)(=O)Nc2c(F)cc(Oc3ncccc3-c3ccnc(NC4CNC[C@@H](F)C4)n3)c(F)c2F)c(F)c1.

What is the InChIKey of 1-(2-fluoro-4-methylphenyl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide?

The InChIKey is LJDNFPXLQCFESM-ZENAZSQFSA-N. The full InChI is InChI=1S/C28H25F5N6O3S/c1-15-4-5-16(20(30)9-15)14-43(40,41)39-26-21(31)11-23(24(32)25(26)33)42-27-19(3-2-7-35-27)22-6-8-36-28(38-22)37-18-10-17(29)12-34-13-18/h2-9,11,17-18,34,39H,10,12-14H2,1H3,(H,36,37,38)/t17-,18?/m0/s1.

What are the key properties of 1-(2-fluoro-4-methylphenyl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide?

1-(2-fluoro-4-methylphenyl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide has a molecular weight of 620.60 g/mol, XLogP of 5.25, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-fluoro-4-methylphenyl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide is sourced from PubChem (CID 146528247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).