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;4-[1-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrazol-3-yl]benzoic acid

C62H51F3N12O10 — CID 158340644

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;4-[1-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrazol-3-yl]benzoic acid

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;4-[1-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrazol-3-yl]benzoic acid (PubChem CID 158340644) has the molecular formula C62H51F3N12O10 and a molecular weight of 1181.16 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;4-[1-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrazol-3-yl]benzoic acid.

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;4-[1-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrazol-3-yl]benzoic acid
• PubChem CID: 158340644
• Molecular Formula: C62H51F3N12O10
• Molecular Weight: 1181.16 g/mol
• Exact Mass: 1180.38
• 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;4-[1-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrazol-3-yl]benzoic acid
• SMILES: COc1cnc(-n2ccc(-c3ccc(C(=O)O)cc3)n2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12.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.C31H26N6O6/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;1-43-24-18-33-28(37-12-11-23(34-37)19-7-9-21(10-8-19)31(41)42)26-25(24)22(17-32-26)27(38)30(40)36-15-13-35(14-16-36)29(39)20-5-3-2-4-6-20/h2-12,17-18,35H,13-16H2,1H3;2-12,17-18,32H,13-16H2,1H3,(H,41,42)
• InChIKey: GRCUQHHHKKROST-UHFFFAOYSA-N
• XLogP: 7.90
• TPSA: 264.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1181.16
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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;4-[1-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrazol-3-yl]benzoic acid?

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;4-[1-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrazol-3-yl]benzoic acid (CID 158340644) 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;4-[1-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrazol-3-yl]benzoic acid.

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;4-[1-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrazol-3-yl]benzoic acid?

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;4-[1-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrazol-3-yl]benzoic acid is COc1cnc(-n2ccc(-c3ccc(C(=O)O)cc3)n2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12.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;4-[1-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrazol-3-yl]benzoic acid?

The InChIKey is GRCUQHHHKKROST-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F3N6O4.C31H26N6O6/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;1-43-24-18-33-28(37-12-11-23(34-37)19-7-9-21(10-8-19)31(41)42)26-25(24)22(17-32-26)27(38)30(40)36-15-13-35(14-16-36)29(39)20-5-3-2-4-6-20/h2-12,17-18,35H,13-16H2,1H3;2-12,17-18,32H,13-16H2,1H3,(H,41,42).

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;4-[1-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrazol-3-yl]benzoic acid?

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;4-[1-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrazol-3-yl]benzoic acid has a molecular weight of 1181.16 g/mol, XLogP of 7.90, 13 rotatable bonds, 3 hydrogen bond donors, and 15 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;4-[1-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrazol-3-yl]benzoic acid is sourced from PubChem (CID 158340644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).