N-[5-[4-[2-[4-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide

C42H47F3N10O4 — CID 169319762

About N-[5-[4-[2-[4-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide

N-[5-[4-[2-[4-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide (PubChem CID 169319762) has the molecular formula C42H47F3N10O4 and a molecular weight of 812.90 g/mol. Its IUPAC name is N-[5-[4-[2-[4-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[5-[4-[2-[4-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide
• PubChem CID: 169319762
• Molecular Formula: C42H47F3N10O4
• Molecular Weight: 812.90 g/mol
• Exact Mass: 812.37
• IUPAC Name: N-[5-[4-[2-[4-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide
• SMILES: [C-]#[N+]c1ccc(N2CCC(C(=O)Nc3ccc(N4CCC(CCN5CCN(c6ccc7c(n6)CN(C6CCC(=O)NC6=O)C7=O)CC5)CC4)cn3)CC2)cc1C(F)(F)F
• InChI: InChI=1S/C42H47F3N10O4/c1-46-33-5-2-29(24-32(33)42(43,44)45)52-18-13-28(14-19-52)39(57)49-36-7-3-30(25-47-36)53-16-11-27(12-17-53)10-15-51-20-22-54(23-21-51)37-8-4-31-34(48-37)26-55(41(31)59)35-6-9-38(56)50-40(35)58/h2-5,7-8,24-25,27-28,35H,6,9-23,26H2,(H,47,49,57)(H,50,56,58)
• InChIKey: ASAGWLOXDSIESN-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 138.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.90
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[2-[4-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide?

The IUPAC name of N-[5-[4-[2-[4-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide (CID 169319762) is N-[5-[4-[2-[4-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide.

What is the SMILES notation for N-[5-[4-[2-[4-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide?

The canonical SMILES for N-[5-[4-[2-[4-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide is [C-]#[N+]c1ccc(N2CCC(C(=O)Nc3ccc(N4CCC(CCN5CCN(c6ccc7c(n6)CN(C6CCC(=O)NC6=O)C7=O)CC5)CC4)cn3)CC2)cc1C(F)(F)F.

What is the InChIKey of N-[5-[4-[2-[4-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide?

The InChIKey is ASAGWLOXDSIESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47F3N10O4/c1-46-33-5-2-29(24-32(33)42(43,44)45)52-18-13-28(14-19-52)39(57)49-36-7-3-30(25-47-36)53-16-11-27(12-17-53)10-15-51-20-22-54(23-21-51)37-8-4-31-34(48-37)26-55(41(31)59)35-6-9-38(56)50-40(35)58/h2-5,7-8,24-25,27-28,35H,6,9-23,26H2,(H,47,49,57)(H,50,56,58).

What are the key properties of N-[5-[4-[2-[4-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide?

N-[5-[4-[2-[4-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide has a molecular weight of 812.90 g/mol, XLogP of 5.09, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[4-[2-[4-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]piperazin-1-yl]ethyl]piperidin-1-yl]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 169319762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).