N-[2,3,6-trifluoro-4-[[3-[2-[[5-(methoxymethyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide

C23H25F3N6O4S — CID 146451249

About N-[2,3,6-trifluoro-4-[[3-[2-[[5-(methoxymethyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide

N-[2,3,6-trifluoro-4-[[3-[2-[[5-(methoxymethyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide (PubChem CID 146451249) has the molecular formula C23H25F3N6O4S and a molecular weight of 538.55 g/mol. Its IUPAC name is N-[2,3,6-trifluoro-4-[[3-[2-[[5-(methoxymethyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[2,3,6-trifluoro-4-[[3-[2-[[5-(methoxymethyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide
• PubChem CID: 146451249
• Molecular Formula: C23H25F3N6O4S
• Molecular Weight: 538.55 g/mol
• Exact Mass: 538.16
• IUPAC Name: N-[2,3,6-trifluoro-4-[[3-[2-[[5-(methoxymethyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide
• SMILES: COCC1CNCC(Nc2nccc(-c3cccnc3Oc3cc(F)c(NS(C)(=O)=O)c(F)c3F)n2)C1
• InChI: InChI=1S/C23H25F3N6O4S/c1-35-12-13-8-14(11-27-10-13)30-23-29-7-5-17(31-23)15-4-3-6-28-22(15)36-18-9-16(24)21(20(26)19(18)25)32-37(2,33)34/h3-7,9,13-14,27,32H,8,10-12H2,1-2H3,(H,29,30,31)
• InChIKey: BXMMVBYYGVVKIJ-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 127.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.55
LogP ≤ 5	3.16
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 N-[2,3,6-trifluoro-4-[[3-[2-[[5-(methoxymethyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide?

The IUPAC name of N-[2,3,6-trifluoro-4-[[3-[2-[[5-(methoxymethyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide (CID 146451249) is N-[2,3,6-trifluoro-4-[[3-[2-[[5-(methoxymethyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide.

What is the SMILES notation for N-[2,3,6-trifluoro-4-[[3-[2-[[5-(methoxymethyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide?

The canonical SMILES for N-[2,3,6-trifluoro-4-[[3-[2-[[5-(methoxymethyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide is COCC1CNCC(Nc2nccc(-c3cccnc3Oc3cc(F)c(NS(C)(=O)=O)c(F)c3F)n2)C1.

What is the InChIKey of N-[2,3,6-trifluoro-4-[[3-[2-[[5-(methoxymethyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide?

The InChIKey is BXMMVBYYGVVKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N6O4S/c1-35-12-13-8-14(11-27-10-13)30-23-29-7-5-17(31-23)15-4-3-6-28-22(15)36-18-9-16(24)21(20(26)19(18)25)32-37(2,33)34/h3-7,9,13-14,27,32H,8,10-12H2,1-2H3,(H,29,30,31).

What are the key properties of N-[2,3,6-trifluoro-4-[[3-[2-[[5-(methoxymethyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide?

N-[2,3,6-trifluoro-4-[[3-[2-[[5-(methoxymethyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide has a molecular weight of 538.55 g/mol, XLogP of 3.16, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,3,6-trifluoro-4-[[3-[2-[[5-(methoxymethyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide is sourced from PubChem (CID 146451249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).