1-(4-benzoylpiperazin-1-yl)-2-[4-[3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione

C29H22F3N7O3 — CID 25024498

About 1-(4-benzoylpiperazin-1-yl)-2-[4-[3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione

1-(4-benzoylpiperazin-1-yl)-2-[4-[3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione (PubChem CID 25024498) has the molecular formula C29H22F3N7O3 and a molecular weight of 573.54 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-[4-[3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione.

Molecular Properties

• Compound Name: 1-(4-benzoylpiperazin-1-yl)-2-[4-[3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione
• PubChem CID: 25024498
• Molecular Formula: C29H22F3N7O3
• Molecular Weight: 573.54 g/mol
• Exact Mass: 573.17
• IUPAC Name: 1-(4-benzoylpiperazin-1-yl)-2-[4-[3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione
• SMILES: O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-n3ccc(-c4cccc(C(F)(F)F)c4)n3)ncnc12
• InChI: InChI=1S/C29H22F3N7O3/c30-29(31,32)20-8-4-7-19(15-20)22-9-10-39(36-22)26-24-23(34-17-35-26)21(16-33-24)25(40)28(42)38-13-11-37(12-14-38)27(41)18-5-2-1-3-6-18/h1-10,15-17,33H,11-14H2
• InChIKey: WBFLLJAZQDIGOT-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 117.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.54
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-[4-[3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione?

The IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-[4-[3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione (CID 25024498) is 1-(4-benzoylpiperazin-1-yl)-2-[4-[3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione.

What is the SMILES notation for 1-(4-benzoylpiperazin-1-yl)-2-[4-[3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione?

The canonical SMILES for 1-(4-benzoylpiperazin-1-yl)-2-[4-[3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione is O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-n3ccc(-c4cccc(C(F)(F)F)c4)n3)ncnc12.

What is the InChIKey of 1-(4-benzoylpiperazin-1-yl)-2-[4-[3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione?

The InChIKey is WBFLLJAZQDIGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F3N7O3/c30-29(31,32)20-8-4-7-19(15-20)22-9-10-39(36-22)26-24-23(34-17-35-26)21(16-33-24)25(40)28(42)38-13-11-37(12-14-38)27(41)18-5-2-1-3-6-18/h1-10,15-17,33H,11-14H2.

What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-[4-[3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione?

1-(4-benzoylpiperazin-1-yl)-2-[4-[3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione has a molecular weight of 573.54 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-benzoylpiperazin-1-yl)-2-[4-[3-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione is sourced from PubChem (CID 25024498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).