1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(2,2,2-trifluoroethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]ethane-1,2-dione

C23H21F3N4O4 — CID 5495821

About 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(2,2,2-trifluoroethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]ethane-1,2-dione

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(2,2,2-trifluoroethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]ethane-1,2-dione (PubChem CID 5495821) has the molecular formula C23H21F3N4O4 and a molecular weight of 474.44 g/mol. Its IUPAC name is 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(2,2,2-trifluoroethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]ethane-1,2-dione.

Molecular Properties

• Compound Name: 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(2,2,2-trifluoroethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]ethane-1,2-dione
• PubChem CID: 5495821
• Molecular Formula: C23H21F3N4O4
• Molecular Weight: 474.44 g/mol
• Exact Mass: 474.15
• IUPAC Name: 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(2,2,2-trifluoroethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]ethane-1,2-dione
• SMILES: C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2nccc(OCC(F)(F)F)c12
• InChI: InChI=1S/C23H21F3N4O4/c1-14-12-29(21(32)15-5-3-2-4-6-15)9-10-30(14)22(33)19(31)16-11-28-20-18(16)17(7-8-27-20)34-13-23(24,25)26/h2-8,11,14H,9-10,12-13H2,1H3,(H,27,28)/t14-/m1/s1
• InChIKey: MKHAWVFASXXIDR-CQSZACIVSA-N
• XLogP: 3.06
• TPSA: 95.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.44
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(2,2,2-trifluoroethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]ethane-1,2-dione?

The IUPAC name of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(2,2,2-trifluoroethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]ethane-1,2-dione (CID 5495821) is 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(2,2,2-trifluoroethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]ethane-1,2-dione.

What is the SMILES notation for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(2,2,2-trifluoroethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]ethane-1,2-dione?

The canonical SMILES for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(2,2,2-trifluoroethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]ethane-1,2-dione is C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2nccc(OCC(F)(F)F)c12.

What is the InChIKey of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(2,2,2-trifluoroethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]ethane-1,2-dione?

The InChIKey is MKHAWVFASXXIDR-CQSZACIVSA-N. The full InChI is InChI=1S/C23H21F3N4O4/c1-14-12-29(21(32)15-5-3-2-4-6-15)9-10-30(14)22(33)19(31)16-11-28-20-18(16)17(7-8-27-20)34-13-23(24,25)26/h2-8,11,14H,9-10,12-13H2,1H3,(H,27,28)/t14-/m1/s1.

What are the key properties of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(2,2,2-trifluoroethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]ethane-1,2-dione?

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(2,2,2-trifluoroethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]ethane-1,2-dione has a molecular weight of 474.44 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(2,2,2-trifluoroethoxy)-1H-pyrrolo[2,3-b]pyridin-3-yl]ethane-1,2-dione is sourced from PubChem (CID 5495821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).