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

C45H52F3N11O4 — CID 169319721

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

N-[5-[4-[2-[3-[4-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]piperazin-1-yl]azetidin-1-yl]ethyl]piperidin-1-yl]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide (PubChem CID 169319721) has the molecular formula C45H52F3N11O4 and a molecular weight of 867.98 g/mol. Its IUPAC name is N-[5-[4-[2-[3-[4-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]piperazin-1-yl]azetidin-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-[3-[4-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]piperazin-1-yl]azetidin-1-yl]ethyl]piperidin-1-yl]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide
• PubChem CID: 169319721
• Molecular Formula: C45H52F3N11O4
• Molecular Weight: 867.98 g/mol
• Exact Mass: 867.42
• IUPAC Name: N-[5-[4-[2-[3-[4-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]piperazin-1-yl]azetidin-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(CCN5CC(N6CCN(c7ccc8c(n7)CN(C7CCC(=O)NC7=O)C8=O)CC6)C5)CC4)cn3)CC2)cc1C(F)(F)F
• InChI: InChI=1S/C45H52F3N11O4/c1-49-36-5-2-31(24-35(36)45(46,47)48)55-18-13-30(14-19-55)42(61)52-39-7-3-32(25-50-39)56-16-11-29(12-17-56)10-15-54-26-33(27-54)57-20-22-58(23-21-57)40-8-4-34-37(51-40)28-59(44(34)63)38-6-9-41(60)53-43(38)62/h2-5,7-8,24-25,29-30,33,38H,6,9-23,26-28H2,(H,50,52,61)(H,53,60,62)
• InChIKey: XMAUFSOUWDTGNQ-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 141.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.98
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-[3-[4-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]piperazin-1-yl]azetidin-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-[3-[4-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]piperazin-1-yl]azetidin-1-yl]ethyl]piperidin-1-yl]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide (CID 169319721) is N-[5-[4-[2-[3-[4-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]piperazin-1-yl]azetidin-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-[3-[4-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]piperazin-1-yl]azetidin-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-[3-[4-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]piperazin-1-yl]azetidin-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(CCN5CC(N6CCN(c7ccc8c(n7)CN(C7CCC(=O)NC7=O)C8=O)CC6)C5)CC4)cn3)CC2)cc1C(F)(F)F.

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

The InChIKey is XMAUFSOUWDTGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H52F3N11O4/c1-49-36-5-2-31(24-35(36)45(46,47)48)55-18-13-30(14-19-55)42(61)52-39-7-3-32(25-50-39)56-16-11-29(12-17-56)10-15-54-26-33(27-54)57-20-22-58(23-21-57)40-8-4-34-37(51-40)28-59(44(34)63)38-6-9-41(60)53-43(38)62/h2-5,7-8,24-25,29-30,33,38H,6,9-23,26-28H2,(H,50,52,61)(H,53,60,62).

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

N-[5-[4-[2-[3-[4-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]piperazin-1-yl]azetidin-1-yl]ethyl]piperidin-1-yl]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide has a molecular weight of 867.98 g/mol, XLogP of 4.78, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[4-[2-[3-[4-[6-(2,6-dioxopiperidin-3-yl)-5-oxo-7H-pyrrolo[3,4-b]pyridin-2-yl]piperazin-1-yl]azetidin-1-yl]ethyl]piperidin-1-yl]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 169319721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).