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

C28H26F4N6O3S — CID 175119223

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

1-phenyl-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]ethanesulfonamide (PubChem CID 175119223) has the molecular formula C28H26F4N6O3S and a molecular weight of 602.61 g/mol. Its IUPAC name is 1-phenyl-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]ethanesulfonamide.

Molecular Properties

• Compound Name: 1-phenyl-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]ethanesulfonamide
• PubChem CID: 175119223
• Molecular Formula: C28H26F4N6O3S
• Molecular Weight: 602.61 g/mol
• Exact Mass: 602.17
• IUPAC Name: 1-phenyl-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]ethanesulfonamide
• SMILES: CC(c1ccccc1)S(=O)(=O)Nc1c(F)cc(Oc2ncccc2-c2ccnc(N[C@@H]3CNC[C@@H](F)C3)n2)c(F)c1F
• InChI: InChI=1S/C28H26F4N6O3S/c1-16(17-6-3-2-4-7-17)42(39,40)38-26-21(30)13-23(24(31)25(26)32)41-27-20(8-5-10-34-27)22-9-11-35-28(37-22)36-19-12-18(29)14-33-15-19/h2-11,13,16,18-19,33,38H,12,14-15H2,1H3,(H,35,36,37)/t16?,18-,19-/m0/s1
• InChIKey: XRYXXALIRQQPND-MSYFUGIWSA-N
• XLogP: 5.36
• TPSA: 118.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.61
LogP ≤ 5	5.36
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-phenyl-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]ethanesulfonamide?

The IUPAC name of 1-phenyl-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]ethanesulfonamide (CID 175119223) is 1-phenyl-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]ethanesulfonamide.

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

The canonical SMILES for 1-phenyl-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]ethanesulfonamide is CC(c1ccccc1)S(=O)(=O)Nc1c(F)cc(Oc2ncccc2-c2ccnc(N[C@@H]3CNC[C@@H](F)C3)n2)c(F)c1F.

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

The InChIKey is XRYXXALIRQQPND-MSYFUGIWSA-N. The full InChI is InChI=1S/C28H26F4N6O3S/c1-16(17-6-3-2-4-7-17)42(39,40)38-26-21(30)13-23(24(31)25(26)32)41-27-20(8-5-10-34-27)22-9-11-35-28(37-22)36-19-12-18(29)14-33-15-19/h2-11,13,16,18-19,33,38H,12,14-15H2,1H3,(H,35,36,37)/t16?,18-,19-/m0/s1.

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

1-phenyl-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]ethanesulfonamide has a molecular weight of 602.61 g/mol, XLogP of 5.36, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-phenyl-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]ethanesulfonamide is sourced from PubChem (CID 175119223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).