N-[[2,3,6-trifluoro-4-[[3-[2-[[(3S,5R)-5-(fluoromethyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methyl]benzenesulfonamide

C28H26F4N6O3S — CID 174239839

About N-[[2,3,6-trifluoro-4-[[3-[2-[[(3S,5R)-5-(fluoromethyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methyl]benzenesulfonamide

N-[[2,3,6-trifluoro-4-[[3-[2-[[(3S,5R)-5-(fluoromethyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methyl]benzenesulfonamide (PubChem CID 174239839) has the molecular formula C28H26F4N6O3S and a molecular weight of 602.61 g/mol. Its IUPAC name is N-[[2,3,6-trifluoro-4-[[3-[2-[[(3S,5R)-5-(fluoromethyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[[2,3,6-trifluoro-4-[[3-[2-[[(3S,5R)-5-(fluoromethyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methyl]benzenesulfonamide
• PubChem CID: 174239839
• Molecular Formula: C28H26F4N6O3S
• Molecular Weight: 602.61 g/mol
• Exact Mass: 602.17
• IUPAC Name: N-[[2,3,6-trifluoro-4-[[3-[2-[[(3S,5R)-5-(fluoromethyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methyl]benzenesulfonamide
• SMILES: O=S(=O)(NCc1c(F)cc(Oc2ncccc2-c2ccnc(N[C@@H]3CNC[C@H](CF)C3)n2)c(F)c1F)c1ccccc1
• InChI: InChI=1S/C28H26F4N6O3S/c29-13-17-11-18(15-33-14-17)37-28-35-10-8-23(38-28)20-7-4-9-34-27(20)41-24-12-22(30)21(25(31)26(24)32)16-36-42(39,40)19-5-2-1-3-6-19/h1-10,12,17-18,33,36H,11,13-16H2,(H,35,37,38)/t17-,18-/m0/s1
• InChIKey: IRNASKXFKMCOLS-ROUUACIJSA-N
• XLogP: 4.59
• TPSA: 118.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.61
LogP ≤ 5	4.59
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 N-[[2,3,6-trifluoro-4-[[3-[2-[[(3S,5R)-5-(fluoromethyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methyl]benzenesulfonamide?

The IUPAC name of N-[[2,3,6-trifluoro-4-[[3-[2-[[(3S,5R)-5-(fluoromethyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methyl]benzenesulfonamide (CID 174239839) is N-[[2,3,6-trifluoro-4-[[3-[2-[[(3S,5R)-5-(fluoromethyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methyl]benzenesulfonamide.

What is the SMILES notation for N-[[2,3,6-trifluoro-4-[[3-[2-[[(3S,5R)-5-(fluoromethyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methyl]benzenesulfonamide?

The canonical SMILES for N-[[2,3,6-trifluoro-4-[[3-[2-[[(3S,5R)-5-(fluoromethyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methyl]benzenesulfonamide is O=S(=O)(NCc1c(F)cc(Oc2ncccc2-c2ccnc(N[C@@H]3CNC[C@H](CF)C3)n2)c(F)c1F)c1ccccc1.

What is the InChIKey of N-[[2,3,6-trifluoro-4-[[3-[2-[[(3S,5R)-5-(fluoromethyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methyl]benzenesulfonamide?

The InChIKey is IRNASKXFKMCOLS-ROUUACIJSA-N. The full InChI is InChI=1S/C28H26F4N6O3S/c29-13-17-11-18(15-33-14-17)37-28-35-10-8-23(38-28)20-7-4-9-34-27(20)41-24-12-22(30)21(25(31)26(24)32)16-36-42(39,40)19-5-2-1-3-6-19/h1-10,12,17-18,33,36H,11,13-16H2,(H,35,37,38)/t17-,18-/m0/s1.

What are the key properties of N-[[2,3,6-trifluoro-4-[[3-[2-[[(3S,5R)-5-(fluoromethyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methyl]benzenesulfonamide?

N-[[2,3,6-trifluoro-4-[[3-[2-[[(3S,5R)-5-(fluoromethyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methyl]benzenesulfonamide has a molecular weight of 602.61 g/mol, XLogP of 4.59, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2,3,6-trifluoro-4-[[3-[2-[[(3S,5R)-5-(fluoromethyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 174239839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).