[4-[2-ethyl-5-[2-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-3-methoxyphenyl] 2,2,2-trifluoroacetate

C32H33F4N5O6S2 — CID 67336123

About [4-[2-ethyl-5-[2-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-3-methoxyphenyl] 2,2,2-trifluoroacetate

[4-[2-ethyl-5-[2-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-3-methoxyphenyl] 2,2,2-trifluoroacetate (PubChem CID 67336123) has the molecular formula C32H33F4N5O6S2 and a molecular weight of 723.77 g/mol. Its IUPAC name is [4-[2-ethyl-5-[2-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-3-methoxyphenyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [4-[2-ethyl-5-[2-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-3-methoxyphenyl] 2,2,2-trifluoroacetate
• PubChem CID: 67336123
• Molecular Formula: C32H33F4N5O6S2
• Molecular Weight: 723.77 g/mol
• Exact Mass: 723.18
• IUPAC Name: [4-[2-ethyl-5-[2-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-3-methoxyphenyl] 2,2,2-trifluoroacetate
• SMILES: CCc1nc(-c2ccc(OC(=O)C(F)(F)F)cc2OC)c(-c2ccnc(Nc3ccc(OC4CCN(CCS(C)(=O)=O)CC4)c(F)c3)n2)s1
• InChI: InChI=1S/C32H33F4N5O6S2/c1-4-27-40-28(22-7-6-21(18-26(22)45-2)47-30(42)32(34,35)36)29(48-27)24-9-12-37-31(39-24)38-19-5-8-25(23(33)17-19)46-20-10-13-41(14-11-20)15-16-49(3,43)44/h5-9,12,17-18,20H,4,10-11,13-16H2,1-3H3,(H,37,38,39)
• InChIKey: UFYSWUQYDMRJFU-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 132.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	723.77
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[2-ethyl-5-[2-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-3-methoxyphenyl] 2,2,2-trifluoroacetate?

The IUPAC name of [4-[2-ethyl-5-[2-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-3-methoxyphenyl] 2,2,2-trifluoroacetate (CID 67336123) is [4-[2-ethyl-5-[2-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-3-methoxyphenyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [4-[2-ethyl-5-[2-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-3-methoxyphenyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [4-[2-ethyl-5-[2-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-3-methoxyphenyl] 2,2,2-trifluoroacetate is CCc1nc(-c2ccc(OC(=O)C(F)(F)F)cc2OC)c(-c2ccnc(Nc3ccc(OC4CCN(CCS(C)(=O)=O)CC4)c(F)c3)n2)s1.

What is the InChIKey of [4-[2-ethyl-5-[2-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-3-methoxyphenyl] 2,2,2-trifluoroacetate?

The InChIKey is UFYSWUQYDMRJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F4N5O6S2/c1-4-27-40-28(22-7-6-21(18-26(22)45-2)47-30(42)32(34,35)36)29(48-27)24-9-12-37-31(39-24)38-19-5-8-25(23(33)17-19)46-20-10-13-41(14-11-20)15-16-49(3,43)44/h5-9,12,17-18,20H,4,10-11,13-16H2,1-3H3,(H,37,38,39).

What are the key properties of [4-[2-ethyl-5-[2-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-3-methoxyphenyl] 2,2,2-trifluoroacetate?

[4-[2-ethyl-5-[2-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-3-methoxyphenyl] 2,2,2-trifluoroacetate has a molecular weight of 723.77 g/mol, XLogP of 6.08, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-ethyl-5-[2-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-3-methoxyphenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 67336123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).