3-[[6-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]amino]propanenitrile

C₃₁H₃₁F₃N₁₀O — CID 171515605

About 3-[[6-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]amino]propanenitrile

3-[[6-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]amino]propanenitrile (PubChem CID 171515605) has the molecular formula C₃₁H₃₁F₃N₁₀O and a molecular weight of 616.65 g/mol. Its IUPAC name is 3-[[6-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]amino]propanenitrile.

Molecular Properties

• Compound Name: 3-[[6-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]amino]propanenitrile
• PubChem CID: 171515605
• Molecular Formula: C₃₁H₃₁F₃N₁₀O
• Molecular Weight: 616.65 g/mol
• Exact Mass: 616.26
• IUPAC Name: 3-[[6-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]amino]propanenitrile
• SMILES: Cn1cnnc1-c1cnn(C)c1-c1cc(NCCC#N)nc(N2Cc3c(cc(CN4CCC5(CC5)C4)cc3C(F)(F)F)C2=O)c1
• InChI: InChI=1S/C31H31F3N10O/c1-41-18-37-40-28(41)22-14-38-42(2)27(22)20-12-25(36-8-3-7-35)39-26(13-20)44-16-23-21(29(44)45)10-19(11-24(23)31(32,33)34)15-43-9-6-30(17-43)4-5-30/h10-14,18H,3-6,8-9,15-17H2,1-2H3,(H,36,39)
• InChIKey: PVPVRFYGFAGYDZ-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 120.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.65
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]amino]propanenitrile?

The IUPAC name of 3-[[6-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]amino]propanenitrile (CID 171515605) is 3-[[6-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]amino]propanenitrile.

What is the SMILES notation for 3-[[6-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]amino]propanenitrile?

The canonical SMILES for 3-[[6-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]amino]propanenitrile is Cn1cnnc1-c1cnn(C)c1-c1cc(NCCC#N)nc(N2Cc3c(cc(CN4CCC5(CC5)C4)cc3C(F)(F)F)C2=O)c1.

What is the InChIKey of 3-[[6-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]amino]propanenitrile?

The InChIKey is PVPVRFYGFAGYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N10O/c1-41-18-37-40-28(41)22-14-38-42(2)27(22)20-12-25(36-8-3-7-35)39-26(13-20)44-16-23-21(29(44)45)10-19(11-24(23)31(32,33)34)15-43-9-6-30(17-43)4-5-30/h10-14,18H,3-6,8-9,15-17H2,1-2H3,(H,36,39).

What are the key properties of 3-[[6-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]amino]propanenitrile?

3-[[6-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]amino]propanenitrile has a molecular weight of 616.65 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-[5-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-[1-methyl-4-(4-methyl-1,2,4-triazol-3-yl)pyrazol-5-yl]-2-pyridinyl]amino]propanenitrile is sourced from PubChem (CID 171515605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171515605 — identifiers, structure, computed properties (public domain)

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