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

C23H22F3N5OS — CID 70681063

IUPAC4-[[4-[7-[[2-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole
SMILESFC(F)(F)c1ccccc1Cn1ccc2c(OC3CCN(Cc4cscn4)CC3)ncnc21
InChIInChI=1S/C23H22F3N5OS/c24-23(25,26)20-4-2-1-3-16(20)11-31-10-7-19-21(31)27-14-28-22(19)32-18-5-8-30(9-6-18)12-17-13-33-15-29-17/h1-4,7,10,13-15,18H,5-6,8-9,11-12H2
InChIKeyUMLBPTKZCLVUIO-UHFFFAOYSA-N
MW473.52 g/mol
LogP5.00
Rot. Bonds6

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

4-[[4-[7-[[2-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole (PubChem CID 70681063) has the molecular formula C23H22F3N5OS and a molecular weight of 473.52 g/mol. Its IUPAC name is 4-[[4-[7-[[2-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole.

Molecular Properties

Compound Name4-[[4-[7-[[2-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole
PubChem CID70681063
Molecular FormulaC23H22F3N5OS
Molecular Weight473.52 g/mol
Exact Mass473.15
IUPAC Name4-[[4-[7-[[2-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole
SMILESFC(F)(F)c1ccccc1Cn1ccc2c(OC3CCN(Cc4cscn4)CC3)ncnc21
InChIInChI=1S/C23H22F3N5OS/c24-23(25,26)20-4-2-1-3-16(20)11-31-10-7-19-21(31)27-14-28-22(19)32-18-5-8-30(9-6-18)12-17-13-33-15-29-17/h1-4,7,10,13-15,18H,5-6,8-9,11-12H2
InChIKeyUMLBPTKZCLVUIO-UHFFFAOYSA-N
XLogP5.00
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.52
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[7-[[2-(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-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole (CID 70681063) is 4-[[4-[7-[[2-(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-(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-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole is FC(F)(F)c1ccccc1Cn1ccc2c(OC3CCN(Cc4cscn4)CC3)ncnc21.
What is the InChIKey of 4-[[4-[7-[[2-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole?
The InChIKey is UMLBPTKZCLVUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5OS/c24-23(25,26)20-4-2-1-3-16(20)11-31-10-7-19-21(31)27-14-28-22(19)32-18-5-8-30(9-6-18)12-17-13-33-15-29-17/h1-4,7,10,13-15,18H,5-6,8-9,11-12H2.
What are the key properties of 4-[[4-[7-[[2-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole?
4-[[4-[7-[[2-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole has a molecular weight of 473.52 g/mol, XLogP of 5.00, 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-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidin-1-yl]methyl]-1,3-thiazole is sourced from PubChem (CID 70681063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).