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

C35H39FN8O4 — CID 147786616

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

2-[(2S,4S,5R)-5-fluoro-2-methyl-1-[(1R)-3-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 147786616) has the molecular formula C35H39FN8O4 and a molecular weight of 654.75 g/mol. Its IUPAC name is 2-[(2S,4S,5R)-5-fluoro-2-methyl-1-[(1R)-3-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-[(2S,4S,5R)-5-fluoro-2-methyl-1-[(1R)-3-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: 147786616
• Molecular Formula: C35H39FN8O4
• Molecular Weight: 654.75 g/mol
• Exact Mass: 654.31
• IUPAC Name: 2-[(2S,4S,5R)-5-fluoro-2-methyl-1-[(1R)-3-oxocyclopentanecarbonyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
• SMILES: C[C@H]1C[C@H](Oc2ccc(-c3ncnc(Nc4ccc(N5CCN(C6COC6)CC5)cc4)n3)cc2C#N)[C@H](F)CN1C(=O)[C@@H]1CCC(=O)C1
• InChI: InChI=1S/C35H39FN8O4/c1-22-14-32(30(36)18-44(22)34(46)24-2-8-29(45)16-24)48-31-9-3-23(15-25(31)17-37)33-38-21-39-35(41-33)40-26-4-6-27(7-5-26)42-10-12-43(13-11-42)28-19-47-20-28/h3-7,9,15,21-22,24,28,30,32H,2,8,10-14,16,18-20H2,1H3,(H,38,39,40,41)/t22-,24+,30+,32-/m0/s1
• InChIKey: HIUSFNGENUQPON-PPVMQXABSA-N
• XLogP: 3.75
• 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	654.75
LogP ≤ 5	3.75
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-[(2S,4S,5R)-5-fluoro-2-methyl-1-[(1R)-3-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-[(2S,4S,5R)-5-fluoro-2-methyl-1-[(1R)-3-oxocyclopentanecarbonyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (CID 147786616) is 2-[(2S,4S,5R)-5-fluoro-2-methyl-1-[(1R)-3-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-[(2S,4S,5R)-5-fluoro-2-methyl-1-[(1R)-3-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-[(2S,4S,5R)-5-fluoro-2-methyl-1-[(1R)-3-oxocyclopentanecarbonyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile is C[C@H]1C[C@H](Oc2ccc(-c3ncnc(Nc4ccc(N5CCN(C6COC6)CC5)cc4)n3)cc2C#N)[C@H](F)CN1C(=O)[C@@H]1CCC(=O)C1.

What is the InChIKey of 2-[(2S,4S,5R)-5-fluoro-2-methyl-1-[(1R)-3-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 HIUSFNGENUQPON-PPVMQXABSA-N. The full InChI is InChI=1S/C35H39FN8O4/c1-22-14-32(30(36)18-44(22)34(46)24-2-8-29(45)16-24)48-31-9-3-23(15-25(31)17-37)33-38-21-39-35(41-33)40-26-4-6-27(7-5-26)42-10-12-43(13-11-42)28-19-47-20-28/h3-7,9,15,21-22,24,28,30,32H,2,8,10-14,16,18-20H2,1H3,(H,38,39,40,41)/t22-,24+,30+,32-/m0/s1.

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

2-[(2S,4S,5R)-5-fluoro-2-methyl-1-[(1R)-3-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 654.75 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,4S,5R)-5-fluoro-2-methyl-1-[(1R)-3-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 147786616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).