4-[[4-[7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole

C23H21F4N5OS — CID 70683184

About 4-[[4-[7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole

4-[[4-[7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole (PubChem CID 70683184) has the molecular formula C23H21F4N5OS and a molecular weight of 491.51 g/mol. Its IUPAC name is 4-[[4-[7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole.

Molecular Properties

• Compound Name: 4-[[4-[7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole
• PubChem CID: 70683184
• Molecular Formula: C23H21F4N5OS
• Molecular Weight: 491.51 g/mol
• Exact Mass: 491.14
• IUPAC Name: 4-[[4-[7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole
• SMILES: Fc1c(Cn2ccc3c(OC4CCN(Cc5cscn5)CC4)ncnc32)cccc1C(F)(F)F
• InChI: InChI=1S/C23H21F4N5OS/c24-20-15(2-1-3-19(20)23(25,26)27)10-32-9-6-18-21(32)28-13-29-22(18)33-17-4-7-31(8-5-17)11-16-12-34-14-30-16/h1-3,6,9,12-14,17H,4-5,7-8,10-11H2
• InChIKey: HAYGNNHVUSBUBN-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 56.07 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.51
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole?

The IUPAC name of 4-[[4-[7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole (CID 70683184) is 4-[[4-[7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole.

What is the SMILES notation for 4-[[4-[7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole?

The canonical SMILES for 4-[[4-[7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole is Fc1c(Cn2ccc3c(OC4CCN(Cc5cscn5)CC4)ncnc32)cccc1C(F)(F)F.

What is the InChIKey of 4-[[4-[7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole?

The InChIKey is HAYGNNHVUSBUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F4N5OS/c24-20-15(2-1-3-19(20)23(25,26)27)10-32-9-6-18-21(32)28-13-29-22(18)33-17-4-7-31(8-5-17)11-16-12-34-14-30-16/h1-3,6,9,12-14,17H,4-5,7-8,10-11H2.

What are the key properties of 4-[[4-[7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole?

4-[[4-[7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole has a molecular weight of 491.51 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 70683184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).