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

C34H38FN9O4 — CID 118980336

About 2-[(2S,4S,5S)-5-fluoro-2-methyl-1-[(2S)-5-oxopyrrolidine-2-carbonyl]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,5S)-5-fluoro-2-methyl-1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 118980336) has the molecular formula C34H38FN9O4 and a molecular weight of 655.74 g/mol. Its IUPAC name is 2-[(2S,4S,5S)-5-fluoro-2-methyl-1-[(2S)-5-oxopyrrolidine-2-carbonyl]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,5S)-5-fluoro-2-methyl-1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
• PubChem CID: 118980336
• Molecular Formula: C34H38FN9O4
• Molecular Weight: 655.74 g/mol
• Exact Mass: 655.30
• IUPAC Name: 2-[(2S,4S,5S)-5-fluoro-2-methyl-1-[(2S)-5-oxopyrrolidine-2-carbonyl]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)N1
• InChI: InChI=1S/C34H38FN9O4/c1-21-14-30(27(35)17-44(21)33(46)28-7-9-31(45)40-28)48-29-8-2-22(15-23(29)16-36)32-37-20-38-34(41-32)39-24-3-5-25(6-4-24)42-10-12-43(13-11-42)26-18-47-19-26/h2-6,8,15,20-21,26-28,30H,7,9-14,17-19H2,1H3,(H,40,45)(H,37,38,39,41)/t21-,27-,28-,30-/m0/s1
• InChIKey: FARUALDHGJOZLU-BGCOULCTSA-N
• XLogP: 2.66
• TPSA: 148.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.74
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	2
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,5S)-5-fluoro-2-methyl-1-[(2S)-5-oxopyrrolidine-2-carbonyl]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,5S)-5-fluoro-2-methyl-1-[(2S)-5-oxopyrrolidine-2-carbonyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (CID 118980336) is 2-[(2S,4S,5S)-5-fluoro-2-methyl-1-[(2S)-5-oxopyrrolidine-2-carbonyl]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,5S)-5-fluoro-2-methyl-1-[(2S)-5-oxopyrrolidine-2-carbonyl]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,5S)-5-fluoro-2-methyl-1-[(2S)-5-oxopyrrolidine-2-carbonyl]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)N1.

What is the InChIKey of 2-[(2S,4S,5S)-5-fluoro-2-methyl-1-[(2S)-5-oxopyrrolidine-2-carbonyl]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 FARUALDHGJOZLU-BGCOULCTSA-N. The full InChI is InChI=1S/C34H38FN9O4/c1-21-14-30(27(35)17-44(21)33(46)28-7-9-31(45)40-28)48-29-8-2-22(15-23(29)16-36)32-37-20-38-34(41-32)39-24-3-5-25(6-4-24)42-10-12-43(13-11-42)26-18-47-19-26/h2-6,8,15,20-21,26-28,30H,7,9-14,17-19H2,1H3,(H,40,45)(H,37,38,39,41)/t21-,27-,28-,30-/m0/s1.

What are the key properties of 2-[(2S,4S,5S)-5-fluoro-2-methyl-1-[(2S)-5-oxopyrrolidine-2-carbonyl]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,5S)-5-fluoro-2-methyl-1-[(2S)-5-oxopyrrolidine-2-carbonyl]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 655.74 g/mol, XLogP of 2.66, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,4S,5S)-5-fluoro-2-methyl-1-[(2S)-5-oxopyrrolidine-2-carbonyl]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 118980336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).