3-[[4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-6-[5-(6-oxa-2,9-diazaspiro[4.5]decan-2-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]propanenitrile

C32H36F3N9O3 — CID 169179538

About 3-[[4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-6-[5-(6-oxa-2,9-diazaspiro[4.5]decan-2-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]propanenitrile

3-[[4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-6-[5-(6-oxa-2,9-diazaspiro[4.5]decan-2-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]propanenitrile (PubChem CID 169179538) has the molecular formula C32H36F3N9O3 and a molecular weight of 651.69 g/mol. Its IUPAC name is 3-[[4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-6-[5-(6-oxa-2,9-diazaspiro[4.5]decan-2-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]propanenitrile.

Molecular Properties

• Compound Name: 3-[[4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-6-[5-(6-oxa-2,9-diazaspiro[4.5]decan-2-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]propanenitrile
• PubChem CID: 169179538
• Molecular Formula: C32H36F3N9O3
• Molecular Weight: 651.69 g/mol
• Exact Mass: 651.29
• IUPAC Name: 3-[[4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-6-[5-(6-oxa-2,9-diazaspiro[4.5]decan-2-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]propanenitrile
• SMILES: Cn1cnnc1CC1(c2cc(NCCC#N)nc(N3Cc4c(cc(CN5CCC6(CNCCO6)C5)cc4C(F)(F)F)C3=O)c2)COC1
• InChI: InChI=1S/C32H36F3N9O3/c1-42-20-39-41-28(42)13-30(18-46-19-30)22-11-26(38-5-2-4-36)40-27(12-22)44-15-24-23(29(44)45)9-21(10-25(24)32(33,34)35)14-43-7-3-31(17-43)16-37-6-8-47-31/h9-12,20,37H,2-3,5-8,13-19H2,1H3,(H,38,40)
• InChIKey: GXCGZWPVBUHHBK-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 133.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.69
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-6-[5-(6-oxa-2,9-diazaspiro[4.5]decan-2-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]propanenitrile?

The IUPAC name of 3-[[4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-6-[5-(6-oxa-2,9-diazaspiro[4.5]decan-2-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]propanenitrile (CID 169179538) is 3-[[4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-6-[5-(6-oxa-2,9-diazaspiro[4.5]decan-2-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]propanenitrile.

What is the SMILES notation for 3-[[4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-6-[5-(6-oxa-2,9-diazaspiro[4.5]decan-2-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]propanenitrile?

The canonical SMILES for 3-[[4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-6-[5-(6-oxa-2,9-diazaspiro[4.5]decan-2-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]propanenitrile is Cn1cnnc1CC1(c2cc(NCCC#N)nc(N3Cc4c(cc(CN5CCC6(CNCCO6)C5)cc4C(F)(F)F)C3=O)c2)COC1.

What is the InChIKey of 3-[[4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-6-[5-(6-oxa-2,9-diazaspiro[4.5]decan-2-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]propanenitrile?

The InChIKey is GXCGZWPVBUHHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F3N9O3/c1-42-20-39-41-28(42)13-30(18-46-19-30)22-11-26(38-5-2-4-36)40-27(12-22)44-15-24-23(29(44)45)9-21(10-25(24)32(33,34)35)14-43-7-3-31(17-43)16-37-6-8-47-31/h9-12,20,37H,2-3,5-8,13-19H2,1H3,(H,38,40).

What are the key properties of 3-[[4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-6-[5-(6-oxa-2,9-diazaspiro[4.5]decan-2-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]propanenitrile?

3-[[4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-6-[5-(6-oxa-2,9-diazaspiro[4.5]decan-2-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]propanenitrile has a molecular weight of 651.69 g/mol, XLogP of 2.79, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]-6-[5-(6-oxa-2,9-diazaspiro[4.5]decan-2-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]propanenitrile is sourced from PubChem (CID 169179538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).