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

C39H41F6N7O5 — CID 165088435

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

3-[4-[4-[2-[4-[[4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)-2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione (PubChem CID 165088435) has the molecular formula C39H41F6N7O5 and a molecular weight of 801.79 g/mol. Its IUPAC name is 3-[4-[4-[2-[4-[[4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)-2-(trifluoromethoxy)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-[[4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)-2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione
• PubChem CID: 165088435
• Molecular Formula: C39H41F6N7O5
• Molecular Weight: 801.79 g/mol
• Exact Mass: 801.31
• IUPAC Name: 3-[4-[4-[2-[4-[[4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)-2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione
• SMILES: Cn1cc(-c2ccc(CN3CCN(C(=O)CC4CCN(c5ccc(NC6CCC(=O)NC6=O)cc5C(F)(F)F)CC4)CC3)c(OC(F)(F)F)c2)c2c(c1=O)CN=C2
• InChI: InChI=1S/C39H41F6N7O5/c1-49-22-29(27-19-46-20-28(27)37(49)56)24-2-3-25(33(17-24)57-39(43,44)45)21-50-12-14-52(15-13-50)35(54)16-23-8-10-51(11-9-23)32-6-4-26(18-30(32)38(40,41)42)47-31-5-7-34(53)48-36(31)55/h2-4,6,17-19,22-23,31,47H,5,7-16,20-21H2,1H3,(H,48,53,55)
• InChIKey: UPKVDANMGXQBEU-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 128.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.79
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[[4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)-2-(trifluoromethoxy)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-[[4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)-2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione (CID 165088435) is 3-[4-[4-[2-[4-[[4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)-2-(trifluoromethoxy)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-[[4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)-2-(trifluoromethoxy)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-[[4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)-2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione is Cn1cc(-c2ccc(CN3CCN(C(=O)CC4CCN(c5ccc(NC6CCC(=O)NC6=O)cc5C(F)(F)F)CC4)CC3)c(OC(F)(F)F)c2)c2c(c1=O)CN=C2.

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

The InChIKey is UPKVDANMGXQBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41F6N7O5/c1-49-22-29(27-19-46-20-28(27)37(49)56)24-2-3-25(33(17-24)57-39(43,44)45)21-50-12-14-52(15-13-50)35(54)16-23-8-10-51(11-9-23)32-6-4-26(18-30(32)38(40,41)42)47-31-5-7-34(53)48-36(31)55/h2-4,6,17-19,22-23,31,47H,5,7-16,20-21H2,1H3,(H,48,53,55).

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

3-[4-[4-[2-[4-[[4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)-2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione has a molecular weight of 801.79 g/mol, XLogP of 5.07, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[2-[4-[[4-(5-methyl-4-oxo-3H-pyrrolo[3,4-c]pyridin-7-yl)-2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-3-(trifluoromethyl)anilino]piperidine-2,6-dione is sourced from PubChem (CID 165088435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).