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

C17H11F8N3O3 — CID 46848569

IUPAC2-(2,2,3,3,3-pentafluoropropoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESO=c1c2cc[nH]c2nc(OCC(F)(F)C(F)(F)F)n1-c1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C17H11F8N3O3/c18-15(19,17(23,24)25)7-31-14-27-12-11(5-6-26-12)13(29)28(14)9-1-3-10(4-2-9)30-8-16(20,21)22/h1-6,26H,7-8H2
InChIKeyOKEJRVUEIKFGIW-UHFFFAOYSA-N
MW457.28 g/mol
LogP4.23
Rot. Bonds6

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

2-(2,2,3,3,3-pentafluoropropoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 46848569) has the molecular formula C17H11F8N3O3 and a molecular weight of 457.28 g/mol. Its IUPAC name is 2-(2,2,3,3,3-pentafluoropropoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(2,2,3,3,3-pentafluoropropoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID46848569
Molecular FormulaC17H11F8N3O3
Molecular Weight457.28 g/mol
Exact Mass457.07
IUPAC Name2-(2,2,3,3,3-pentafluoropropoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESO=c1c2cc[nH]c2nc(OCC(F)(F)C(F)(F)F)n1-c1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C17H11F8N3O3/c18-15(19,17(23,24)25)7-31-14-27-12-11(5-6-26-12)13(29)28(14)9-1-3-10(4-2-9)30-8-16(20,21)22/h1-6,26H,7-8H2
InChIKeyOKEJRVUEIKFGIW-UHFFFAOYSA-N
XLogP4.23
TPSA69.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.28
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2,3,3,3-pentafluoropropoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(2,2,3,3,3-pentafluoropropoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one (CID 46848569) is 2-(2,2,3,3,3-pentafluoropropoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(2,2,3,3,3-pentafluoropropoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(2,2,3,3,3-pentafluoropropoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one is O=c1c2cc[nH]c2nc(OCC(F)(F)C(F)(F)F)n1-c1ccc(OCC(F)(F)F)cc1.
What is the InChIKey of 2-(2,2,3,3,3-pentafluoropropoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is OKEJRVUEIKFGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F8N3O3/c18-15(19,17(23,24)25)7-31-14-27-12-11(5-6-26-12)13(29)28(14)9-1-3-10(4-2-9)30-8-16(20,21)22/h1-6,26H,7-8H2.
What are the key properties of 2-(2,2,3,3,3-pentafluoropropoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one?
2-(2,2,3,3,3-pentafluoropropoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 457.28 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,3,3,3-pentafluoropropoxy)-3-[4-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 46848569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).