1-(4-fluorophenyl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(5R)-5-(fluoromethyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide

C28H25F5N6O3S — CID 146528680

About 1-(4-fluorophenyl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(5R)-5-(fluoromethyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide

1-(4-fluorophenyl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(5R)-5-(fluoromethyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide (PubChem CID 146528680) has the molecular formula C28H25F5N6O3S and a molecular weight of 620.60 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(5R)-5-(fluoromethyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: 1-(4-fluorophenyl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(5R)-5-(fluoromethyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide
• PubChem CID: 146528680
• Molecular Formula: C28H25F5N6O3S
• Molecular Weight: 620.60 g/mol
• Exact Mass: 620.16
• IUPAC Name: 1-(4-fluorophenyl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(5R)-5-(fluoromethyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide
• SMILES: O=S(=O)(Cc1ccc(F)cc1)Nc1c(F)cc(Oc2ncccc2-c2ccnc(NC3CNC[C@H](CF)C3)n2)c(F)c1F
• InChI: InChI=1S/C28H25F5N6O3S/c29-12-17-10-19(14-34-13-17)37-28-36-9-7-22(38-28)20-2-1-8-35-27(20)42-23-11-21(31)26(25(33)24(23)32)39-43(40,41)15-16-3-5-18(30)6-4-16/h1-9,11,17,19,34,39H,10,12-15H2,(H,36,37,38)/t17-,19?/m0/s1
• InChIKey: CXWHEKVEVFLJKH-KKFHFHRHSA-N
• XLogP: 5.19
• TPSA: 118.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.60
LogP ≤ 5	5.19
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-(4-fluorophenyl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(5R)-5-(fluoromethyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide?

The IUPAC name of 1-(4-fluorophenyl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(5R)-5-(fluoromethyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide (CID 146528680) is 1-(4-fluorophenyl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(5R)-5-(fluoromethyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide.

What is the SMILES notation for 1-(4-fluorophenyl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(5R)-5-(fluoromethyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide?

The canonical SMILES for 1-(4-fluorophenyl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(5R)-5-(fluoromethyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide is O=S(=O)(Cc1ccc(F)cc1)Nc1c(F)cc(Oc2ncccc2-c2ccnc(NC3CNC[C@H](CF)C3)n2)c(F)c1F.

What is the InChIKey of 1-(4-fluorophenyl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(5R)-5-(fluoromethyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide?

The InChIKey is CXWHEKVEVFLJKH-KKFHFHRHSA-N. The full InChI is InChI=1S/C28H25F5N6O3S/c29-12-17-10-19(14-34-13-17)37-28-36-9-7-22(38-28)20-2-1-8-35-27(20)42-23-11-21(31)26(25(33)24(23)32)39-43(40,41)15-16-3-5-18(30)6-4-16/h1-9,11,17,19,34,39H,10,12-15H2,(H,36,37,38)/t17-,19?/m0/s1.

What are the key properties of 1-(4-fluorophenyl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(5R)-5-(fluoromethyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide?

1-(4-fluorophenyl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(5R)-5-(fluoromethyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide has a molecular weight of 620.60 g/mol, XLogP of 5.19, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-fluorophenyl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(5R)-5-(fluoromethyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide is sourced from PubChem (CID 146528680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).