3-[4-[4-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione

C₃₉H₄₅F₃N₈O₆ — CID 158326731

About 3-[4-[4-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione

3-[4-[4-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione (PubChem CID 158326731) has the molecular formula C₃₉H₄₅F₃N₈O₆ and a molecular weight of 778.83 g/mol. Its IUPAC name is 3-[4-[4-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[4-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione
• PubChem CID: 158326731
• Molecular Formula: C₃₉H₄₅F₃N₈O₆
• Molecular Weight: 778.83 g/mol
• Exact Mass: 778.34
• IUPAC Name: 3-[4-[4-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione
• SMILES: COc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(OC)c1CN1CCN(C(=O)CC2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3C(F)(F)F)CC2)CC1
• InChI: InChI=1S/C39H45F3N8O6/c1-47-21-27(26-20-43-46-36(26)38(47)54)24-17-32(55-2)28(33(18-24)56-3)22-48-12-14-50(15-13-48)35(52)16-23-8-10-49(11-9-23)31-6-4-25(19-29(31)39(40,41)42)44-30-5-7-34(51)45-37(30)53/h4,6,17-21,23,30,44H,5,7-16,22H2,1-3H3,(H,43,46)(H,45,51,53)
• InChIKey: GPMPPMGGRIWLPL-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 154.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.83
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione?

The IUPAC name of 3-[4-[4-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione (CID 158326731) is 3-[4-[4-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[4-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[4-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione is COc1cc(-c2cn(C)c(=O)c3[nH]ncc23)cc(OC)c1CN1CCN(C(=O)CC2CCN(c3ccc(NC4CCC(=O)NC4=O)cc3C(F)(F)F)CC2)CC1.

What is the InChIKey of 3-[4-[4-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione?

The InChIKey is GPMPPMGGRIWLPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45F3N8O6/c1-47-21-27(26-20-43-46-36(26)38(47)54)24-17-32(55-2)28(33(18-24)56-3)22-48-12-14-50(15-13-48)35(52)16-23-8-10-49(11-9-23)31-6-4-25(19-29(31)39(40,41)42)44-30-5-7-34(51)45-37(30)53/h4,6,17-21,23,30,44H,5,7-16,22H2,1-3H3,(H,43,46)(H,45,51,53).

What are the key properties of 3-[4-[4-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione?

3-[4-[4-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione has a molecular weight of 778.83 g/mol, XLogP of 4.13, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[2-[4-[[2,6-dimethoxy-4-(6-methyl-7-oxo-1H-pyrazolo[5,4-c]pyridin-4-yl)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione is sourced from PubChem (CID 158326731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158326731 — identifiers, structure, computed properties (public domain)

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