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

C24H27ClF4N6O3S — CID 171771748

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

[2,3,6-trifluoro-4-[[3-[2-[[5-(2-fluoropropan-2-yl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide;hydrochloride (PubChem CID 171771748) has the molecular formula C24H27ClF4N6O3S and a molecular weight of 591.03 g/mol. Its IUPAC name is [2,3,6-trifluoro-4-[[3-[2-[[5-(2-fluoropropan-2-yl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide;hydrochloride.

Molecular Properties

• Compound Name: [2,3,6-trifluoro-4-[[3-[2-[[5-(2-fluoropropan-2-yl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide;hydrochloride
• PubChem CID: 171771748
• Molecular Formula: C24H27ClF4N6O3S
• Molecular Weight: 591.03 g/mol
• Exact Mass: 590.15
• IUPAC Name: [2,3,6-trifluoro-4-[[3-[2-[[5-(2-fluoropropan-2-yl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide;hydrochloride
• SMILES: CC(C)(F)C1CNCC(Nc2nccc(-c3cccnc3Oc3cc(F)c(CS(N)(=O)=O)c(F)c3F)n2)C1.Cl
• InChI: InChI=1S/C24H26F4N6O3S.ClH/c1-24(2,28)13-8-14(11-30-10-13)33-23-32-7-5-18(34-23)15-4-3-6-31-22(15)37-19-9-17(25)16(12-38(29,35)36)20(26)21(19)27;/h3-7,9,13-14,30H,8,10-12H2,1-2H3,(H2,29,35,36)(H,32,33,34);1H
• InChIKey: BUGYEWOFGVVECZ-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 132.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.03
LogP ≤ 5	4.10
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 [2,3,6-trifluoro-4-[[3-[2-[[5-(2-fluoropropan-2-yl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide;hydrochloride?

The IUPAC name of [2,3,6-trifluoro-4-[[3-[2-[[5-(2-fluoropropan-2-yl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide;hydrochloride (CID 171771748) is [2,3,6-trifluoro-4-[[3-[2-[[5-(2-fluoropropan-2-yl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide;hydrochloride.

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

The canonical SMILES for [2,3,6-trifluoro-4-[[3-[2-[[5-(2-fluoropropan-2-yl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide;hydrochloride is CC(C)(F)C1CNCC(Nc2nccc(-c3cccnc3Oc3cc(F)c(CS(N)(=O)=O)c(F)c3F)n2)C1.Cl.

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

The InChIKey is BUGYEWOFGVVECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F4N6O3S.ClH/c1-24(2,28)13-8-14(11-30-10-13)33-23-32-7-5-18(34-23)15-4-3-6-31-22(15)37-19-9-17(25)16(12-38(29,35)36)20(26)21(19)27;/h3-7,9,13-14,30H,8,10-12H2,1-2H3,(H2,29,35,36)(H,32,33,34);1H.

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

[2,3,6-trifluoro-4-[[3-[2-[[5-(2-fluoropropan-2-yl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide;hydrochloride has a molecular weight of 591.03 g/mol, XLogP of 4.10, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2,3,6-trifluoro-4-[[3-[2-[[5-(2-fluoropropan-2-yl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide;hydrochloride is sourced from PubChem (CID 171771748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).