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

C16H11F6N3O3 — CID 46848568

IUPAC2-(2,2,2-trifluoroethoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESO=c1c2cc[nH]c2nc(OCC(F)(F)F)n1-c1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C16H11F6N3O3/c17-15(18,19)7-27-10-3-1-9(2-4-10)25-13(26)11-5-6-23-12(11)24-14(25)28-8-16(20,21)22/h1-6,23H,7-8H2
InChIKeyQGNPJUSEXGBZQF-UHFFFAOYSA-N
MW407.27 g/mol
LogP3.60
Rot. Bonds5

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

2-(2,2,2-trifluoroethoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 46848568) has the molecular formula C16H11F6N3O3 and a molecular weight of 407.27 g/mol. Its IUPAC name is 2-(2,2,2-trifluoroethoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(2,2,2-trifluoroethoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID46848568
Molecular FormulaC16H11F6N3O3
Molecular Weight407.27 g/mol
Exact Mass407.07
IUPAC Name2-(2,2,2-trifluoroethoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESO=c1c2cc[nH]c2nc(OCC(F)(F)F)n1-c1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C16H11F6N3O3/c17-15(18,19)7-27-10-3-1-9(2-4-10)25-13(26)11-5-6-23-12(11)24-14(25)28-8-16(20,21)22/h1-6,23H,7-8H2
InChIKeyQGNPJUSEXGBZQF-UHFFFAOYSA-N
XLogP3.60
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.27
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2,2-trifluoroethoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(2,2,2-trifluoroethoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one (CID 46848568) is 2-(2,2,2-trifluoroethoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(2,2,2-trifluoroethoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(2,2,2-trifluoroethoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one is O=c1c2cc[nH]c2nc(OCC(F)(F)F)n1-c1ccc(OCC(F)(F)F)cc1.
What is the InChIKey of 2-(2,2,2-trifluoroethoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is QGNPJUSEXGBZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F6N3O3/c17-15(18,19)7-27-10-3-1-9(2-4-10)25-13(26)11-5-6-23-12(11)24-14(25)28-8-16(20,21)22/h1-6,23H,7-8H2.
What are the key properties of 2-(2,2,2-trifluoroethoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one?
2-(2,2,2-trifluoroethoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 407.27 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,2-trifluoroethoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 46848568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).