2-(4,4-difluoroazocan-5-yl)oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile

C30H34F2N8O2 — CID 139354000

About 2-(4,4-difluoroazocan-5-yl)oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile

2-(4,4-difluoroazocan-5-yl)oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 139354000) has the molecular formula C30H34F2N8O2 and a molecular weight of 576.65 g/mol. Its IUPAC name is 2-(4,4-difluoroazocan-5-yl)oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-(4,4-difluoroazocan-5-yl)oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
• PubChem CID: 139354000
• Molecular Formula: C30H34F2N8O2
• Molecular Weight: 576.65 g/mol
• Exact Mass: 576.28
• IUPAC Name: 2-(4,4-difluoroazocan-5-yl)oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
• SMILES: N#Cc1cc(-c2ncnc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1OC1CCCNCCC1(F)F
• InChI: InChI=1S/C30H34F2N8O2/c31-30(32)9-11-34-10-1-2-27(30)42-26-8-3-21(16-22(26)17-33)28-35-20-36-29(38-28)37-23-4-6-24(7-5-23)39-12-14-40(15-13-39)25-18-41-19-25/h3-8,16,20,25,27,34H,1-2,9-15,18-19H2,(H,35,36,37,38)
• InChIKey: ZXEOTWFDFAMBOU-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 111.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.65
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluoroazocan-5-yl)oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?

The IUPAC name of 2-(4,4-difluoroazocan-5-yl)oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (CID 139354000) is 2-(4,4-difluoroazocan-5-yl)oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile.

What is the SMILES notation for 2-(4,4-difluoroazocan-5-yl)oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?

The canonical SMILES for 2-(4,4-difluoroazocan-5-yl)oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile is N#Cc1cc(-c2ncnc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1OC1CCCNCCC1(F)F.

What is the InChIKey of 2-(4,4-difluoroazocan-5-yl)oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?

The InChIKey is ZXEOTWFDFAMBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F2N8O2/c31-30(32)9-11-34-10-1-2-27(30)42-26-8-3-21(16-22(26)17-33)28-35-20-36-29(38-28)37-23-4-6-24(7-5-23)39-12-14-40(15-13-39)25-18-41-19-25/h3-8,16,20,25,27,34H,1-2,9-15,18-19H2,(H,35,36,37,38).

What are the key properties of 2-(4,4-difluoroazocan-5-yl)oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?

2-(4,4-difluoroazocan-5-yl)oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 576.65 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4,4-difluoroazocan-5-yl)oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 139354000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).