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

C23H24F4N6O4S — CID 167358859

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

2-methoxy-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 167358859) has the molecular formula C23H24F4N6O4S and a molecular weight of 556.54 g/mol. Its IUPAC name is 2-methoxy-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: 2-methoxy-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: 167358859
• Molecular Formula: C23H24F4N6O4S
• Molecular Weight: 556.54 g/mol
• Exact Mass: 556.15
• IUPAC Name: 2-methoxy-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]ethanesulfonamide
• SMILES: COCCS(=O)(=O)Nc1c(F)cc(Oc2ncccc2-c2ccnc(N[C@@H]3CNC[C@@H](F)C3)n2)c(F)c1F
• InChI: InChI=1S/C23H24F4N6O4S/c1-36-7-8-38(34,35)33-21-16(25)10-18(19(26)20(21)27)37-22-15(3-2-5-29-22)17-4-6-30-23(32-17)31-14-9-13(24)11-28-12-14/h2-6,10,13-14,28,33H,7-9,11-12H2,1H3,(H,30,31,32)/t13-,14-/m0/s1
• InChIKey: PLVXUEQJBDIILF-KBPBESRZSA-N
• XLogP: 3.25
• TPSA: 127.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.54
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-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 2-methoxy-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]ethanesulfonamide (CID 167358859) is 2-methoxy-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 2-methoxy-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 2-methoxy-N-[2,3,6-trifluoro-4-[[3-[2-[[(3S,5S)-5-fluoropiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]ethanesulfonamide is COCCS(=O)(=O)Nc1c(F)cc(Oc2ncccc2-c2ccnc(N[C@@H]3CNC[C@@H](F)C3)n2)c(F)c1F.

What is the InChIKey of 2-methoxy-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 PLVXUEQJBDIILF-KBPBESRZSA-N. The full InChI is InChI=1S/C23H24F4N6O4S/c1-36-7-8-38(34,35)33-21-16(25)10-18(19(26)20(21)27)37-22-15(3-2-5-29-22)17-4-6-30-23(32-17)31-14-9-13(24)11-28-12-14/h2-6,10,13-14,28,33H,7-9,11-12H2,1H3,(H,30,31,32)/t13-,14-/m0/s1.

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

2-methoxy-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 556.54 g/mol, XLogP of 3.25, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-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 167358859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).