acetic acid;[2-(5-amino-2-pyridinyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(trifluoromethyl)phenyl]methanone

C21H21F3N4O3 — CID 66710426

About acetic acid;[2-(5-amino-2-pyridinyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(trifluoromethyl)phenyl]methanone

acetic acid;[2-(5-amino-2-pyridinyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(trifluoromethyl)phenyl]methanone (PubChem CID 66710426) has the molecular formula C21H21F3N4O3 and a molecular weight of 434.42 g/mol. Its IUPAC name is acetic acid;[2-(5-amino-2-pyridinyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(trifluoromethyl)phenyl]methanone.

Molecular Properties

• Compound Name: acetic acid;[2-(5-amino-2-pyridinyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(trifluoromethyl)phenyl]methanone
• PubChem CID: 66710426
• Molecular Formula: C21H21F3N4O3
• Molecular Weight: 434.42 g/mol
• Exact Mass: 434.16
• IUPAC Name: acetic acid;[2-(5-amino-2-pyridinyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(trifluoromethyl)phenyl]methanone
• SMILES: CC(=O)O.Nc1ccc(N2CC3=C(CN(C(=O)c4ccccc4C(F)(F)F)C3)C2)nc1
• InChI: InChI=1S/C19H17F3N4O.C2H4O2/c20-19(21,22)16-4-2-1-3-15(16)18(27)26-10-12-8-25(9-13(12)11-26)17-6-5-14(23)7-24-17;1-2(3)4/h1-7H,8-11,23H2;1H3,(H,3,4)
• InChIKey: IIXJVOHYZWUGBL-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 99.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.42
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetic acid;[2-(5-amino-2-pyridinyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(trifluoromethyl)phenyl]methanone?

The IUPAC name of acetic acid;[2-(5-amino-2-pyridinyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(trifluoromethyl)phenyl]methanone (CID 66710426) is acetic acid;[2-(5-amino-2-pyridinyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(trifluoromethyl)phenyl]methanone.

What is the SMILES notation for acetic acid;[2-(5-amino-2-pyridinyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(trifluoromethyl)phenyl]methanone?

The canonical SMILES for acetic acid;[2-(5-amino-2-pyridinyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(trifluoromethyl)phenyl]methanone is CC(=O)O.Nc1ccc(N2CC3=C(CN(C(=O)c4ccccc4C(F)(F)F)C3)C2)nc1.

What is the InChIKey of acetic acid;[2-(5-amino-2-pyridinyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(trifluoromethyl)phenyl]methanone?

The InChIKey is IIXJVOHYZWUGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O.C2H4O2/c20-19(21,22)16-4-2-1-3-15(16)18(27)26-10-12-8-25(9-13(12)11-26)17-6-5-14(23)7-24-17;1-2(3)4/h1-7H,8-11,23H2;1H3,(H,3,4).

What are the key properties of acetic acid;[2-(5-amino-2-pyridinyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(trifluoromethyl)phenyl]methanone?

acetic acid;[2-(5-amino-2-pyridinyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(trifluoromethyl)phenyl]methanone has a molecular weight of 434.42 g/mol, XLogP of 3.05, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;[2-(5-amino-2-pyridinyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 66710426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).