3-[[4-[5-amino-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[5-[(1-fluorocyclobutyl)methoxymethyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]propanenitrile

C32H30F4N8O2 — CID 171515372

About 3-[[4-[5-amino-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[5-[(1-fluorocyclobutyl)methoxymethyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]propanenitrile

3-[[4-[5-amino-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[5-[(1-fluorocyclobutyl)methoxymethyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]propanenitrile (PubChem CID 171515372) has the molecular formula C32H30F4N8O2 and a molecular weight of 634.64 g/mol. Its IUPAC name is 3-[[4-[5-amino-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[5-[(1-fluorocyclobutyl)methoxymethyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]propanenitrile.

Molecular Properties

• Compound Name: 3-[[4-[5-amino-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[5-[(1-fluorocyclobutyl)methoxymethyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]propanenitrile
• PubChem CID: 171515372
• Molecular Formula: C32H30F4N8O2
• Molecular Weight: 634.64 g/mol
• Exact Mass: 634.24
• IUPAC Name: 3-[[4-[5-amino-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[5-[(1-fluorocyclobutyl)methoxymethyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]propanenitrile
• SMILES: Cn1cnnc1-c1ccc(N)cc1-c1cc(NCCC#N)nc(N2Cc3c(cc(COCC4(F)CCC4)cc3C(F)(F)F)C2=O)c1
• InChI: InChI=1S/C32H30F4N8O2/c1-43-18-40-42-29(43)22-5-4-21(38)14-23(22)20-12-27(39-9-3-8-37)41-28(13-20)44-15-25-24(30(44)45)10-19(11-26(25)32(34,35)36)16-46-17-31(33)6-2-7-31/h4-5,10-14,18H,2-3,6-7,9,15-17,38H2,1H3,(H,39,41)
• InChIKey: HOUUKFUSXIUARY-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 134.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.64
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-amino-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[5-[(1-fluorocyclobutyl)methoxymethyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]propanenitrile?

The IUPAC name of 3-[[4-[5-amino-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[5-[(1-fluorocyclobutyl)methoxymethyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]propanenitrile (CID 171515372) is 3-[[4-[5-amino-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[5-[(1-fluorocyclobutyl)methoxymethyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]propanenitrile.

What is the SMILES notation for 3-[[4-[5-amino-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[5-[(1-fluorocyclobutyl)methoxymethyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]propanenitrile?

The canonical SMILES for 3-[[4-[5-amino-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[5-[(1-fluorocyclobutyl)methoxymethyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]propanenitrile is Cn1cnnc1-c1ccc(N)cc1-c1cc(NCCC#N)nc(N2Cc3c(cc(COCC4(F)CCC4)cc3C(F)(F)F)C2=O)c1.

What is the InChIKey of 3-[[4-[5-amino-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[5-[(1-fluorocyclobutyl)methoxymethyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]propanenitrile?

The InChIKey is HOUUKFUSXIUARY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F4N8O2/c1-43-18-40-42-29(43)22-5-4-21(38)14-23(22)20-12-27(39-9-3-8-37)41-28(13-20)44-15-25-24(30(44)45)10-19(11-26(25)32(34,35)36)16-46-17-31(33)6-2-7-31/h4-5,10-14,18H,2-3,6-7,9,15-17,38H2,1H3,(H,39,41).

What are the key properties of 3-[[4-[5-amino-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[5-[(1-fluorocyclobutyl)methoxymethyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]propanenitrile?

3-[[4-[5-amino-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[5-[(1-fluorocyclobutyl)methoxymethyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]propanenitrile has a molecular weight of 634.64 g/mol, XLogP of 6.04, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[5-amino-2-(4-methyl-1,2,4-triazol-3-yl)phenyl]-6-[5-[(1-fluorocyclobutyl)methoxymethyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-2-pyridinyl]amino]propanenitrile is sourced from PubChem (CID 171515372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).