2-[(3R,4S)-3-fluoro-1-[(1S,3S)-3-fluoro-4-oxocyclopentanecarbonyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile

C34H36F2N8O4 — CID 149226539

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

2-[(3R,4S)-3-fluoro-1-[(1S,3S)-3-fluoro-4-oxocyclopentanecarbonyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 149226539) has the molecular formula C34H36F2N8O4 and a molecular weight of 658.71 g/mol. Its IUPAC name is 2-[(3R,4S)-3-fluoro-1-[(1S,3S)-3-fluoro-4-oxocyclopentanecarbonyl]piperidin-4-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-[(3R,4S)-3-fluoro-1-[(1S,3S)-3-fluoro-4-oxocyclopentanecarbonyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
• PubChem CID: 149226539
• Molecular Formula: C34H36F2N8O4
• Molecular Weight: 658.71 g/mol
• Exact Mass: 658.28
• IUPAC Name: 2-[(3R,4S)-3-fluoro-1-[(1S,3S)-3-fluoro-4-oxocyclopentanecarbonyl]piperidin-4-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)ccc1O[C@H]1CCN(C(=O)[C@H]2CC(=O)[C@@H](F)C2)C[C@H]1F
• InChI: InChI=1S/C34H36F2N8O4/c35-27-14-22(15-29(27)45)33(46)44-8-7-31(28(36)17-44)48-30-6-1-21(13-23(30)16-37)32-38-20-39-34(41-32)40-24-2-4-25(5-3-24)42-9-11-43(12-10-42)26-18-47-19-26/h1-6,13,20,22,26-28,31H,7-12,14-15,17-19H2,(H,38,39,40,41)/t22-,27+,28-,31+/m1/s1
• InChIKey: XJLZFIKDEFIFRQ-HGMGHHOWSA-N
• XLogP: 3.31
• TPSA: 136.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.71
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-[(3R,4S)-3-fluoro-1-[(1S,3S)-3-fluoro-4-oxocyclopentanecarbonyl]piperidin-4-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-[(3R,4S)-3-fluoro-1-[(1S,3S)-3-fluoro-4-oxocyclopentanecarbonyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (CID 149226539) is 2-[(3R,4S)-3-fluoro-1-[(1S,3S)-3-fluoro-4-oxocyclopentanecarbonyl]piperidin-4-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-[(3R,4S)-3-fluoro-1-[(1S,3S)-3-fluoro-4-oxocyclopentanecarbonyl]piperidin-4-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-[(3R,4S)-3-fluoro-1-[(1S,3S)-3-fluoro-4-oxocyclopentanecarbonyl]piperidin-4-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)ccc1O[C@H]1CCN(C(=O)[C@H]2CC(=O)[C@@H](F)C2)C[C@H]1F.

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

The InChIKey is XJLZFIKDEFIFRQ-HGMGHHOWSA-N. The full InChI is InChI=1S/C34H36F2N8O4/c35-27-14-22(15-29(27)45)33(46)44-8-7-31(28(36)17-44)48-30-6-1-21(13-23(30)16-37)32-38-20-39-34(41-32)40-24-2-4-25(5-3-24)42-9-11-43(12-10-42)26-18-47-19-26/h1-6,13,20,22,26-28,31H,7-12,14-15,17-19H2,(H,38,39,40,41)/t22-,27+,28-,31+/m1/s1.

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

2-[(3R,4S)-3-fluoro-1-[(1S,3S)-3-fluoro-4-oxocyclopentanecarbonyl]piperidin-4-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 658.71 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4S)-3-fluoro-1-[(1S,3S)-3-fluoro-4-oxocyclopentanecarbonyl]piperidin-4-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 149226539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).