(E)-3-[4-(2,2,2-trifluoroethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide

C11H9F3N4O2 — CID 73051905

IUPAC(E)-3-[4-(2,2,2-trifluoroethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide
SMILESNC(=O)/C=C/c1c[nH]c2ncnc(OCC(F)(F)F)c12
InChIInChI=1S/C11H9F3N4O2/c12-11(13,14)4-20-10-8-6(1-2-7(15)19)3-16-9(8)17-5-18-10/h1-3,5H,4H2,(H2,15,19)(H,16,17,18)/b2-1+
InChIKeyBKXGJUGZEFIAJO-OWOJBTEDSA-N
MW286.21 g/mol
LogP1.40
Rot. Bonds4

About (E)-3-[4-(2,2,2-trifluoroethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide

(E)-3-[4-(2,2,2-trifluoroethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide (PubChem CID 73051905) has the molecular formula C11H9F3N4O2 and a molecular weight of 286.21 g/mol. Its IUPAC name is (E)-3-[4-(2,2,2-trifluoroethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(2,2,2-trifluoroethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide
PubChem CID73051905
Molecular FormulaC11H9F3N4O2
Molecular Weight286.21 g/mol
Exact Mass286.07
IUPAC Name(E)-3-[4-(2,2,2-trifluoroethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide
SMILESNC(=O)/C=C/c1c[nH]c2ncnc(OCC(F)(F)F)c12
InChIInChI=1S/C11H9F3N4O2/c12-11(13,14)4-20-10-8-6(1-2-7(15)19)3-16-9(8)17-5-18-10/h1-3,5H,4H2,(H2,15,19)(H,16,17,18)/b2-1+
InChIKeyBKXGJUGZEFIAJO-OWOJBTEDSA-N
XLogP1.40
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(2,2,2-trifluoroethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide?
The IUPAC name of (E)-3-[4-(2,2,2-trifluoroethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide (CID 73051905) is (E)-3-[4-(2,2,2-trifluoroethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(2,2,2-trifluoroethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-(2,2,2-trifluoroethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide is NC(=O)/C=C/c1c[nH]c2ncnc(OCC(F)(F)F)c12.
What is the InChIKey of (E)-3-[4-(2,2,2-trifluoroethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide?
The InChIKey is BKXGJUGZEFIAJO-OWOJBTEDSA-N. The full InChI is InChI=1S/C11H9F3N4O2/c12-11(13,14)4-20-10-8-6(1-2-7(15)19)3-16-9(8)17-5-18-10/h1-3,5H,4H2,(H2,15,19)(H,16,17,18)/b2-1+.
What are the key properties of (E)-3-[4-(2,2,2-trifluoroethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide?
(E)-3-[4-(2,2,2-trifluoroethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide has a molecular weight of 286.21 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(2,2,2-trifluoroethoxy)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enamide is sourced from PubChem (CID 73051905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).