2,2,2-trifluoro-N-[2-[(1-methyl-4-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]acetamide

C25H16F3N3O3 — CID 91449078

About 2,2,2-trifluoro-N-[2-[(1-methyl-4-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]acetamide

2,2,2-trifluoro-N-[2-[(1-methyl-4-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]acetamide (PubChem CID 91449078) has the molecular formula C25H16F3N3O3 and a molecular weight of 463.42 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[2-[(1-methyl-4-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]acetamide.

Molecular Properties

• Compound Name: 2,2,2-trifluoro-N-[2-[(1-methyl-4-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]acetamide
• PubChem CID: 91449078
• Molecular Formula: C25H16F3N3O3
• Molecular Weight: 463.42 g/mol
• Exact Mass: 463.11
• IUPAC Name: 2,2,2-trifluoro-N-[2-[(1-methyl-4-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]acetamide
• SMILES: Cn1cc(C=C2Oc3ccc(NC(=O)C(F)(F)F)cc3C2=O)c2c(-c3ccccc3)ccnc21
• InChI: InChI=1S/C25H16F3N3O3/c1-31-13-15(21-17(9-10-29-23(21)31)14-5-3-2-4-6-14)11-20-22(32)18-12-16(7-8-19(18)34-20)30-24(33)25(26,27)28/h2-13H,1H3,(H,30,33)
• InChIKey: UVVQXRUPLIJBSQ-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 73.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.42
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[2-[(1-methyl-4-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]acetamide?

The IUPAC name of 2,2,2-trifluoro-N-[2-[(1-methyl-4-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]acetamide (CID 91449078) is 2,2,2-trifluoro-N-[2-[(1-methyl-4-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]acetamide.

What is the SMILES notation for 2,2,2-trifluoro-N-[2-[(1-methyl-4-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]acetamide?

The canonical SMILES for 2,2,2-trifluoro-N-[2-[(1-methyl-4-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]acetamide is Cn1cc(C=C2Oc3ccc(NC(=O)C(F)(F)F)cc3C2=O)c2c(-c3ccccc3)ccnc21.

What is the InChIKey of 2,2,2-trifluoro-N-[2-[(1-methyl-4-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]acetamide?

The InChIKey is UVVQXRUPLIJBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F3N3O3/c1-31-13-15(21-17(9-10-29-23(21)31)14-5-3-2-4-6-14)11-20-22(32)18-12-16(7-8-19(18)34-20)30-24(33)25(26,27)28/h2-13H,1H3,(H,30,33).

What are the key properties of 2,2,2-trifluoro-N-[2-[(1-methyl-4-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]acetamide?

2,2,2-trifluoro-N-[2-[(1-methyl-4-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]acetamide has a molecular weight of 463.42 g/mol, XLogP of 5.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoro-N-[2-[(1-methyl-4-phenylpyrrolo[2,3-b]pyridin-3-yl)methylidene]-3-oxo-1-benzofuran-5-yl]acetamide is sourced from PubChem (CID 91449078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).