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

C29H30F2N8O3 — CID 139353715

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

2-(3-fluoro-1-formylpiperidin-4-yl)oxy-5-[4-[2-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 139353715) has the molecular formula C29H30F2N8O3 and a molecular weight of 576.61 g/mol. Its IUPAC name is 2-(3-fluoro-1-formylpiperidin-4-yl)oxy-5-[4-[2-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-(3-fluoro-1-formylpiperidin-4-yl)oxy-5-[4-[2-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
• PubChem CID: 139353715
• Molecular Formula: C29H30F2N8O3
• Molecular Weight: 576.61 g/mol
• Exact Mass: 576.24
• IUPAC Name: 2-(3-fluoro-1-formylpiperidin-4-yl)oxy-5-[4-[2-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
• SMILES: N#Cc1cc(-c2ncnc(Nc3ccc(N4CCN(C5COC5)CC4)cc3F)n2)ccc1OC1CCN(C=O)CC1F
• InChI: InChI=1S/C29H30F2N8O3/c30-23-12-21(38-7-9-39(10-8-38)22-15-41-16-22)2-3-25(23)35-29-34-17-33-28(36-29)19-1-4-26(20(11-19)13-32)42-27-5-6-37(18-40)14-24(27)31/h1-4,11-12,17-18,22,24,27H,5-10,14-16H2,(H,33,34,35,36)
• InChIKey: NBNJDNVWWWNTSH-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 119.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.61
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-(3-fluoro-1-formylpiperidin-4-yl)oxy-5-[4-[2-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (CID 139353715) is 2-(3-fluoro-1-formylpiperidin-4-yl)oxy-5-[4-[2-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile.

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

The canonical SMILES for 2-(3-fluoro-1-formylpiperidin-4-yl)oxy-5-[4-[2-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile is N#Cc1cc(-c2ncnc(Nc3ccc(N4CCN(C5COC5)CC4)cc3F)n2)ccc1OC1CCN(C=O)CC1F.

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

The InChIKey is NBNJDNVWWWNTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N8O3/c30-23-12-21(38-7-9-39(10-8-38)22-15-41-16-22)2-3-25(23)35-29-34-17-33-28(36-29)19-1-4-26(20(11-19)13-32)42-27-5-6-37(18-40)14-24(27)31/h1-4,11-12,17-18,22,24,27H,5-10,14-16H2,(H,33,34,35,36).

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

2-(3-fluoro-1-formylpiperidin-4-yl)oxy-5-[4-[2-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 576.61 g/mol, XLogP of 2.76, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-fluoro-1-formylpiperidin-4-yl)oxy-5-[4-[2-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 139353715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).