N-[5-[4-[2-[2-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethyl]piperidin-1-yl]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide

C45H51F3N10O4 — CID 169319566

About N-[5-[4-[2-[2-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethyl]piperidin-1-yl]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide

N-[5-[4-[2-[2-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethyl]piperidin-1-yl]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide (PubChem CID 169319566) has the molecular formula C45H51F3N10O4 and a molecular weight of 852.96 g/mol. Its IUPAC name is N-[5-[4-[2-[2-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethyl]piperidin-1-yl]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[5-[4-[2-[2-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethyl]piperidin-1-yl]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide
• PubChem CID: 169319566
• Molecular Formula: C45H51F3N10O4
• Molecular Weight: 852.96 g/mol
• Exact Mass: 852.40
• IUPAC Name: N-[5-[4-[2-[2-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]-2,7-diazaspiro[3.5]nonan-7-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(CCN5CCC6(CC5)CN(c5ccc7c(n5)CN(C5CCC(=O)NC5=O)C7=O)C6)CC4)cn3)CC2)cc1C(F)(F)F
• InChI: InChI=1S/C45H51F3N10O4/c1-49-35-5-2-31(24-34(35)45(46,47)48)55-20-13-30(14-21-55)41(60)52-38-7-3-32(25-50-38)56-18-11-29(12-19-56)10-17-54-22-15-44(16-23-54)27-57(28-44)39-8-4-33-36(51-39)26-58(43(33)62)37-6-9-40(59)53-42(37)61/h2-5,7-8,24-25,29-30,37H,6,9-23,26-28H2,(H,50,52,60)(H,53,59,61)
• InChIKey: TWVKWZGJNPEUGZ-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 138.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.96
LogP ≤ 5	5.87
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-[2-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethyl]piperidin-1-yl]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide?

The IUPAC name of N-[5-[4-[2-[2-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethyl]piperidin-1-yl]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide (CID 169319566) is N-[5-[4-[2-[2-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]-2,7-diazaspiro[3.5]nonan-7-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-[2-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethyl]piperidin-1-yl]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide?

The canonical SMILES for N-[5-[4-[2-[2-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]-2,7-diazaspiro[3.5]nonan-7-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(CCN5CCC6(CC5)CN(c5ccc7c(n5)CN(C5CCC(=O)NC5=O)C7=O)C6)CC4)cn3)CC2)cc1C(F)(F)F.

What is the InChIKey of N-[5-[4-[2-[2-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethyl]piperidin-1-yl]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide?

The InChIKey is TWVKWZGJNPEUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H51F3N10O4/c1-49-35-5-2-31(24-34(35)45(46,47)48)55-20-13-30(14-21-55)41(60)52-38-7-3-32(25-50-38)56-18-11-29(12-19-56)10-17-54-22-15-44(16-23-54)27-57(28-44)39-8-4-33-36(51-39)26-58(43(33)62)37-6-9-40(59)53-42(37)61/h2-5,7-8,24-25,29-30,37H,6,9-23,26-28H2,(H,50,52,60)(H,53,59,61).

What are the key properties of N-[5-[4-[2-[2-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethyl]piperidin-1-yl]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide?

N-[5-[4-[2-[2-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethyl]piperidin-1-yl]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide has a molecular weight of 852.96 g/mol, XLogP of 5.87, 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-[2-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethyl]piperidin-1-yl]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 169319566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).