ethyl 4-[3-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate

C17H14F3N3O3 — CID 71598885

IUPACethyl 4-[3-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c[nH]c2ncnc(-c3cccc(OCC(F)(F)F)c3)c12
InChIInChI=1S/C17H14F3N3O3/c1-2-25-16(24)12-7-21-15-13(12)14(22-9-23-15)10-4-3-5-11(6-10)26-8-17(18,19)20/h3-7,9H,2,8H2,1H3,(H,21,22,23)
InChIKeyCELFNLGAHYGWTE-UHFFFAOYSA-N
MW365.31 g/mol
LogP3.74
Rot. Bonds5

About ethyl 4-[3-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate

ethyl 4-[3-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate (PubChem CID 71598885) has the molecular formula C17H14F3N3O3 and a molecular weight of 365.31 g/mol. Its IUPAC name is ethyl 4-[3-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
PubChem CID71598885
Molecular FormulaC17H14F3N3O3
Molecular Weight365.31 g/mol
Exact Mass365.10
IUPAC Nameethyl 4-[3-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1c[nH]c2ncnc(-c3cccc(OCC(F)(F)F)c3)c12
InChIInChI=1S/C17H14F3N3O3/c1-2-25-16(24)12-7-21-15-13(12)14(22-9-23-15)10-4-3-5-11(6-10)26-8-17(18,19)20/h3-7,9H,2,8H2,1H3,(H,21,22,23)
InChIKeyCELFNLGAHYGWTE-UHFFFAOYSA-N
XLogP3.74
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.31
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[3-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate (CID 71598885) is ethyl 4-[3-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[3-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[3-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate is CCOC(=O)c1c[nH]c2ncnc(-c3cccc(OCC(F)(F)F)c3)c12.
What is the InChIKey of ethyl 4-[3-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
The InChIKey is CELFNLGAHYGWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O3/c1-2-25-16(24)12-7-21-15-13(12)14(22-9-23-15)10-4-3-5-11(6-10)26-8-17(18,19)20/h3-7,9H,2,8H2,1H3,(H,21,22,23).
What are the key properties of ethyl 4-[3-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?
ethyl 4-[3-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 365.31 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(2,2,2-trifluoroethoxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 71598885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).