N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-[1-[2-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-2-azaspiro[3.5]nonan-7-yl]piperidin-4-yl]pyrazol-1-yl]-2-methylpropanamide

C41H45F3N8O4 — CID 166934586

About N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-[1-[2-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-2-azaspiro[3.5]nonan-7-yl]piperidin-4-yl]pyrazol-1-yl]-2-methylpropanamide

N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-[1-[2-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-2-azaspiro[3.5]nonan-7-yl]piperidin-4-yl]pyrazol-1-yl]-2-methylpropanamide (PubChem CID 166934586) has the molecular formula C41H45F3N8O4 and a molecular weight of 770.86 g/mol. Its IUPAC name is N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-[1-[2-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-2-azaspiro[3.5]nonan-7-yl]piperidin-4-yl]pyrazol-1-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-[1-[2-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-2-azaspiro[3.5]nonan-7-yl]piperidin-4-yl]pyrazol-1-yl]-2-methylpropanamide
• PubChem CID: 166934586
• Molecular Formula: C41H45F3N8O4
• Molecular Weight: 770.86 g/mol
• Exact Mass: 770.35
• IUPAC Name: N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-[1-[2-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-2-azaspiro[3.5]nonan-7-yl]piperidin-4-yl]pyrazol-1-yl]-2-methylpropanamide
• SMILES: CC(C)(C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1)n1cc(C2CCN(C3CCC4(CC3)CN(c3ccc5c(c3)C(=O)N(C3CCC(=O)NC3=O)C5)C4)CC2)cn1
• InChI: InChI=1S/C41H45F3N8O4/c1-39(2,38(56)47-29-5-3-26(19-45)33(17-29)41(42,43)44)52-22-28(20-46-52)25-11-15-49(16-12-25)30-9-13-40(14-10-30)23-50(24-40)31-6-4-27-21-51(37(55)32(27)18-31)34-7-8-35(53)48-36(34)54/h3-6,17-18,20,22,25,30,34H,7-16,21,23-24H2,1-2H3,(H,47,56)(H,48,53,54)
• InChIKey: KXAFAVIFCYFVPY-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 143.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.86
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-[1-[2-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-2-azaspiro[3.5]nonan-7-yl]piperidin-4-yl]pyrazol-1-yl]-2-methylpropanamide?

The IUPAC name of N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-[1-[2-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-2-azaspiro[3.5]nonan-7-yl]piperidin-4-yl]pyrazol-1-yl]-2-methylpropanamide (CID 166934586) is N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-[1-[2-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-2-azaspiro[3.5]nonan-7-yl]piperidin-4-yl]pyrazol-1-yl]-2-methylpropanamide.

What is the SMILES notation for N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-[1-[2-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-2-azaspiro[3.5]nonan-7-yl]piperidin-4-yl]pyrazol-1-yl]-2-methylpropanamide?

The canonical SMILES for N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-[1-[2-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-2-azaspiro[3.5]nonan-7-yl]piperidin-4-yl]pyrazol-1-yl]-2-methylpropanamide is CC(C)(C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1)n1cc(C2CCN(C3CCC4(CC3)CN(c3ccc5c(c3)C(=O)N(C3CCC(=O)NC3=O)C5)C4)CC2)cn1.

What is the InChIKey of N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-[1-[2-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-2-azaspiro[3.5]nonan-7-yl]piperidin-4-yl]pyrazol-1-yl]-2-methylpropanamide?

The InChIKey is KXAFAVIFCYFVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45F3N8O4/c1-39(2,38(56)47-29-5-3-26(19-45)33(17-29)41(42,43)44)52-22-28(20-46-52)25-11-15-49(16-12-25)30-9-13-40(14-10-30)23-50(24-40)31-6-4-27-21-51(37(55)32(27)18-31)34-7-8-35(53)48-36(34)54/h3-6,17-18,20,22,25,30,34H,7-16,21,23-24H2,1-2H3,(H,47,56)(H,48,53,54).

What are the key properties of N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-[1-[2-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-2-azaspiro[3.5]nonan-7-yl]piperidin-4-yl]pyrazol-1-yl]-2-methylpropanamide?

N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-[1-[2-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-2-azaspiro[3.5]nonan-7-yl]piperidin-4-yl]pyrazol-1-yl]-2-methylpropanamide has a molecular weight of 770.86 g/mol, XLogP of 5.54, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-cyano-3-(trifluoromethyl)phenyl]-2-[4-[1-[2-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]-2-azaspiro[3.5]nonan-7-yl]piperidin-4-yl]pyrazol-1-yl]-2-methylpropanamide is sourced from PubChem (CID 166934586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).