1-(3-methoxyphenyl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide

C29H28F4N6O4S — CID 146528539

About 1-(3-methoxyphenyl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide

1-(3-methoxyphenyl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide (PubChem CID 146528539) has the molecular formula C29H28F4N6O4S and a molecular weight of 632.64 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: 1-(3-methoxyphenyl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide
• PubChem CID: 146528539
• Molecular Formula: C29H28F4N6O4S
• Molecular Weight: 632.64 g/mol
• Exact Mass: 632.18
• IUPAC Name: 1-(3-methoxyphenyl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide
• SMILES: COc1cccc(CS(=O)(=O)Nc2c(F)cc(Oc3ncccc3-c3ccnc(NC4CNC[C@@](C)(F)C4)n3)c(F)c2F)c1
• InChI: InChI=1S/C29H28F4N6O4S/c1-29(33)13-18(14-34-16-29)37-28-36-10-8-22(38-28)20-7-4-9-35-27(20)43-23-12-21(30)26(25(32)24(23)31)39-44(40,41)15-17-5-3-6-19(11-17)42-2/h3-12,18,34,39H,13-16H2,1-2H3,(H,36,37,38)/t18?,29-/m0/s1
• InChIKey: CIOVUHXVDFMZGJ-MPRLKSRNSA-N
• XLogP: 5.20
• TPSA: 127.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.64
LogP ≤ 5	5.20
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 1-(3-methoxyphenyl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide?

The IUPAC name of 1-(3-methoxyphenyl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide (CID 146528539) is 1-(3-methoxyphenyl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide.

What is the SMILES notation for 1-(3-methoxyphenyl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide?

The canonical SMILES for 1-(3-methoxyphenyl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide is COc1cccc(CS(=O)(=O)Nc2c(F)cc(Oc3ncccc3-c3ccnc(NC4CNC[C@@](C)(F)C4)n3)c(F)c2F)c1.

What is the InChIKey of 1-(3-methoxyphenyl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide?

The InChIKey is CIOVUHXVDFMZGJ-MPRLKSRNSA-N. The full InChI is InChI=1S/C29H28F4N6O4S/c1-29(33)13-18(14-34-16-29)37-28-36-10-8-22(38-28)20-7-4-9-35-27(20)43-23-12-21(30)26(25(32)24(23)31)39-44(40,41)15-17-5-3-6-19(11-17)42-2/h3-12,18,34,39H,13-16H2,1-2H3,(H,36,37,38)/t18?,29-/m0/s1.

What are the key properties of 1-(3-methoxyphenyl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide?

1-(3-methoxyphenyl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide has a molecular weight of 632.64 g/mol, XLogP of 5.20, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-methoxyphenyl)-N-[2,3,6-trifluoro-4-[[3-[2-[[(5S)-5-fluoro-5-methylpiperidin-3-yl]amino]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]methanesulfonamide is sourced from PubChem (CID 146528539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).