N-[5-[7-[[(3S)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide

C44H46F3N9O5 — CID 169319790

About N-[5-[7-[[(3S)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide

N-[5-[7-[[(3S)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide (PubChem CID 169319790) has the molecular formula C44H46F3N9O5 and a molecular weight of 837.90 g/mol. Its IUPAC name is N-[5-[7-[[(3S)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[5-[7-[[(3S)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide
• PubChem CID: 169319790
• Molecular Formula: C44H46F3N9O5
• Molecular Weight: 837.90 g/mol
• Exact Mass: 837.36
• IUPAC Name: N-[5-[7-[[(3S)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide
• SMILES: [C-]#[N+]c1ccc(N2CCC(C(=O)Nc3ccc(N4CC5(CCN(C[C@@H]6CCN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)C6)CC5)C4)cn3)CC2)cc1C(F)(F)F
• InChI: InChI=1S/C44H46F3N9O5/c1-48-35-6-3-30(21-34(35)44(45,46)47)53-16-11-28(12-17-53)39(58)50-37-8-4-31(22-49-37)55-25-43(26-55)13-18-52(19-14-43)23-27-10-15-54(24-27)29-2-5-32-33(20-29)42(61)56(41(32)60)36-7-9-38(57)51-40(36)59/h2-6,8,20-22,27-28,36H,7,9-19,23-26H2,(H,49,50,58)(H,51,57,59)/t27-,36?/m0/s1
• InChIKey: KNOGNEMRBORFOH-XLYAUNJQSA-N
• XLogP: 5.34
• TPSA: 142.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.90
LogP ≤ 5	5.34
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-[7-[[(3S)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide?

The IUPAC name of N-[5-[7-[[(3S)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide (CID 169319790) is N-[5-[7-[[(3S)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide.

What is the SMILES notation for N-[5-[7-[[(3S)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide?

The canonical SMILES for N-[5-[7-[[(3S)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide is [C-]#[N+]c1ccc(N2CCC(C(=O)Nc3ccc(N4CC5(CCN(C[C@@H]6CCN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)C6)CC5)C4)cn3)CC2)cc1C(F)(F)F.

What is the InChIKey of N-[5-[7-[[(3S)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide?

The InChIKey is KNOGNEMRBORFOH-XLYAUNJQSA-N. The full InChI is InChI=1S/C44H46F3N9O5/c1-48-35-6-3-30(21-34(35)44(45,46)47)53-16-11-28(12-17-53)39(58)50-37-8-4-31(22-49-37)55-25-43(26-55)13-18-52(19-14-43)23-27-10-15-54(24-27)29-2-5-32-33(20-29)42(61)56(41(32)60)36-7-9-38(57)51-40(36)59/h2-6,8,20-22,27-28,36H,7,9-19,23-26H2,(H,49,50,58)(H,51,57,59)/t27-,36?/m0/s1.

What are the key properties of N-[5-[7-[[(3S)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide?

N-[5-[7-[[(3S)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide has a molecular weight of 837.90 g/mol, XLogP of 5.34, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[7-[[(3S)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-2-pyridinyl]-1-[4-isocyano-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 169319790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).