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

C63H53F3N12O10 — CID 159381135

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

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;methyl 4-[1-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrazol-3-yl]benzoate (PubChem CID 159381135) has the molecular formula C63H53F3N12O10 and a molecular weight of 1195.18 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;methyl 4-[1-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrazol-3-yl]benzoate.

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;methyl 4-[1-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrazol-3-yl]benzoate
• PubChem CID: 159381135
• Molecular Formula: C63H53F3N12O10
• Molecular Weight: 1195.18 g/mol
• Exact Mass: 1194.40
• 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;methyl 4-[1-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrazol-3-yl]benzoate
• SMILES: COC(=O)c1ccc(-c2ccn(-c3ncc(OC)c4c(C(=O)C(=O)N5CCN(C(=O)c6ccccc6)CC5)c[nH]c34)n2)cc1.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/C32H28N6O6.C31H25F3N6O4/c1-43-25-19-34-29(38-13-12-24(35-38)20-8-10-22(11-9-20)32(42)44-2)27-26(25)23(18-33-27)28(39)31(41)37-16-14-36(15-17-37)30(40)21-6-4-3-5-7-21;1-44-24-18-36-28(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/h3-13,18-19,33H,14-17H2,1-2H3;2-12,17-18,35H,13-16H2,1H3
• InChIKey: LKXPTDFBSRTIAO-UHFFFAOYSA-N
• XLogP: 7.99
• TPSA: 253.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1195.18
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

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

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;methyl 4-[1-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrazol-3-yl]benzoate (CID 159381135) 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;methyl 4-[1-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrazol-3-yl]benzoate.

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

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;methyl 4-[1-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrazol-3-yl]benzoate is COC(=O)c1ccc(-c2ccn(-c3ncc(OC)c4c(C(=O)C(=O)N5CCN(C(=O)c6ccccc6)CC5)c[nH]c34)n2)cc1.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;methyl 4-[1-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrazol-3-yl]benzoate?

The InChIKey is LKXPTDFBSRTIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N6O6.C31H25F3N6O4/c1-43-25-19-34-29(38-13-12-24(35-38)20-8-10-22(11-9-20)32(42)44-2)27-26(25)23(18-33-27)28(39)31(41)37-16-14-36(15-17-37)30(40)21-6-4-3-5-7-21;1-44-24-18-36-28(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/h3-13,18-19,33H,14-17H2,1-2H3;2-12,17-18,35H,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;methyl 4-[1-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrazol-3-yl]benzoate?

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;methyl 4-[1-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrazol-3-yl]benzoate has a molecular weight of 1195.18 g/mol, XLogP of 7.99, 13 rotatable bonds, 2 hydrogen bond donors, and 16 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;methyl 4-[1-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrazol-3-yl]benzoate is sourced from PubChem (CID 159381135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).