3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-one

C15H11F4N3O2S — CID 59416205

IUPAC3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCSc1nc2[nH]ccc2c(=O)n1-c1ccc(OCC(F)(F)F)c(F)c1
InChIInChI=1S/C15H11F4N3O2S/c1-25-14-21-12-9(4-5-20-12)13(23)22(14)8-2-3-11(10(16)6-8)24-7-15(17,18)19/h2-6,20H,7H2,1H3
InChIKeyWTJXHOKVZXEQNG-UHFFFAOYSA-N
MW373.33 g/mol
LogP3.52
Rot. Bonds4

About 3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-one

3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 59416205) has the molecular formula C15H11F4N3O2S and a molecular weight of 373.33 g/mol. Its IUPAC name is 3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID59416205
Molecular FormulaC15H11F4N3O2S
Molecular Weight373.33 g/mol
Exact Mass373.05
IUPAC Name3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCSc1nc2[nH]ccc2c(=O)n1-c1ccc(OCC(F)(F)F)c(F)c1
InChIInChI=1S/C15H11F4N3O2S/c1-25-14-21-12-9(4-5-20-12)13(23)22(14)8-2-3-11(10(16)6-8)24-7-15(17,18)19/h2-6,20H,7H2,1H3
InChIKeyWTJXHOKVZXEQNG-UHFFFAOYSA-N
XLogP3.52
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.33
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-one (CID 59416205) is 3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-one is CSc1nc2[nH]ccc2c(=O)n1-c1ccc(OCC(F)(F)F)c(F)c1.
What is the InChIKey of 3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is WTJXHOKVZXEQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F4N3O2S/c1-25-14-21-12-9(4-5-20-12)13(23)22(14)8-2-3-11(10(16)6-8)24-7-15(17,18)19/h2-6,20H,7H2,1H3.
What are the key properties of 3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-one?
3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 373.33 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]-2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 59416205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).