(E)-3-(4-ethoxy-7-ethyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one

C25H24F3N7O2 — CID 118120303

About (E)-3-(4-ethoxy-7-ethyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one

(E)-3-(4-ethoxy-7-ethyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one (PubChem CID 118120303) has the molecular formula C25H24F3N7O2 and a molecular weight of 511.51 g/mol. Its IUPAC name is (E)-3-(4-ethoxy-7-ethyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-(4-ethoxy-7-ethyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one
• PubChem CID: 118120303
• Molecular Formula: C25H24F3N7O2
• Molecular Weight: 511.51 g/mol
• Exact Mass: 511.19
• IUPAC Name: (E)-3-(4-ethoxy-7-ethyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one
• SMILES: CCOc1ncnc2c1c(/C=C/C(=O)N1CCn3c(nnc3C(F)(F)F)C1)c(-c1ccccc1)n2CC
• InChI: InChI=1S/C25H24F3N7O2/c1-3-34-21(16-8-6-5-7-9-16)17(20-22(34)29-15-30-23(20)37-4-2)10-11-19(36)33-12-13-35-18(14-33)31-32-24(35)25(26,27)28/h5-11,15H,3-4,12-14H2,1-2H3/b11-10+
• InChIKey: PBIIDLHMQCTRCR-ZHACJKMWSA-N
• XLogP: 4.18
• TPSA: 90.96 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.51
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-ethoxy-7-ethyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one?

The IUPAC name of (E)-3-(4-ethoxy-7-ethyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one (CID 118120303) is (E)-3-(4-ethoxy-7-ethyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one.

What is the SMILES notation for (E)-3-(4-ethoxy-7-ethyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one?

The canonical SMILES for (E)-3-(4-ethoxy-7-ethyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one is CCOc1ncnc2c1c(/C=C/C(=O)N1CCn3c(nnc3C(F)(F)F)C1)c(-c1ccccc1)n2CC.

What is the InChIKey of (E)-3-(4-ethoxy-7-ethyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one?

The InChIKey is PBIIDLHMQCTRCR-ZHACJKMWSA-N. The full InChI is InChI=1S/C25H24F3N7O2/c1-3-34-21(16-8-6-5-7-9-16)17(20-22(34)29-15-30-23(20)37-4-2)10-11-19(36)33-12-13-35-18(14-33)31-32-24(35)25(26,27)28/h5-11,15H,3-4,12-14H2,1-2H3/b11-10+.

What are the key properties of (E)-3-(4-ethoxy-7-ethyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one?

(E)-3-(4-ethoxy-7-ethyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one has a molecular weight of 511.51 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(4-ethoxy-7-ethyl-6-phenylpyrrolo[2,3-d]pyrimidin-5-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]prop-2-en-1-one is sourced from PubChem (CID 118120303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).