1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

C31H25F3N6O4 — CID 15958823

About 1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (PubChem CID 15958823) has the molecular formula C31H25F3N6O4 and a molecular weight of 602.57 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione.

Molecular Properties

• Compound Name: 1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
• PubChem CID: 15958823
• Molecular Formula: C31H25F3N6O4
• Molecular Weight: 602.57 g/mol
• Exact Mass: 602.19
• IUPAC Name: 1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
• SMILES: COc1cnc(-n2ccc(-c3ccc(C(F)(F)F)cc3)n2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12
• InChI: InChI=1S/C31H25F3N6O4/c1-44-24-18-36-28(40-12-11-23(37-40)19-7-9-21(10-8-19)31(32,33)34)26-25(24)22(17-35-26)27(41)30(43)39-15-13-38(14-16-39)29(42)20-5-3-2-4-6-20/h2-12,17-18,35H,13-16H2,1H3
• InChIKey: JTFICEZGAHTMHT-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 113.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.57
LogP ≤ 5	4.61
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-methoxy-7-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?

The IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (CID 15958823) is 1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione.

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

The canonical SMILES for 1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is COc1cnc(-n2ccc(-c3ccc(C(F)(F)F)cc3)n2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12.

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

The InChIKey is JTFICEZGAHTMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F3N6O4/c1-44-24-18-36-28(40-12-11-23(37-40)19-7-9-21(10-8-19)31(32,33)34)26-25(24)22(17-35-26)27(41)30(43)39-15-13-38(14-16-39)29(42)20-5-3-2-4-6-20/h2-12,17-18,35H,13-16H2,1H3.

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

1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione has a molecular weight of 602.57 g/mol, XLogP of 4.61, 6 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-methoxy-7-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is sourced from PubChem (CID 15958823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).