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

C35H39F2N9O4 — CID 139353867

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

2-[(3R,4S)-3-fluoro-1-[(2S)-1-methyl-5-oxopyrrolidine-2-carbonyl]azepan-4-yl]oxy-5-[4-[3-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 139353867) has the molecular formula C35H39F2N9O4 and a molecular weight of 687.75 g/mol. Its IUPAC name is 2-[(3R,4S)-3-fluoro-1-[(2S)-1-methyl-5-oxopyrrolidine-2-carbonyl]azepan-4-yl]oxy-5-[4-[3-fluoro-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-[(2S)-1-methyl-5-oxopyrrolidine-2-carbonyl]azepan-4-yl]oxy-5-[4-[3-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
• PubChem CID: 139353867
• Molecular Formula: C35H39F2N9O4
• Molecular Weight: 687.75 g/mol
• Exact Mass: 687.31
• IUPAC Name: 2-[(3R,4S)-3-fluoro-1-[(2S)-1-methyl-5-oxopyrrolidine-2-carbonyl]azepan-4-yl]oxy-5-[4-[3-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
• SMILES: CN1C(=O)CC[C@H]1C(=O)N1CCC[C@H](Oc2ccc(-c3ncnc(Nc4ccc(N5CCN(C6COC6)CC5)c(F)c4)n3)cc2C#N)[C@H](F)C1
• InChI: InChI=1S/C35H39F2N9O4/c1-43-29(7-9-32(43)47)34(48)46-10-2-3-31(27(37)18-46)50-30-8-4-22(15-23(30)17-38)33-39-21-40-35(42-33)41-24-5-6-28(26(36)16-24)45-13-11-44(12-14-45)25-19-49-20-25/h4-6,8,15-16,21,25,27,29,31H,2-3,7,9-14,18-20H2,1H3,(H,39,40,41,42)/t27-,29+,31+/m1/s1
• InChIKey: YPYUMTQMJRCBFW-QKMMQOFESA-N
• XLogP: 3.14
• TPSA: 140.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.75
LogP ≤ 5	3.14
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-[(2S)-1-methyl-5-oxopyrrolidine-2-carbonyl]azepan-4-yl]oxy-5-[4-[3-fluoro-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-[(2S)-1-methyl-5-oxopyrrolidine-2-carbonyl]azepan-4-yl]oxy-5-[4-[3-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (CID 139353867) is 2-[(3R,4S)-3-fluoro-1-[(2S)-1-methyl-5-oxopyrrolidine-2-carbonyl]azepan-4-yl]oxy-5-[4-[3-fluoro-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-[(2S)-1-methyl-5-oxopyrrolidine-2-carbonyl]azepan-4-yl]oxy-5-[4-[3-fluoro-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-[(2S)-1-methyl-5-oxopyrrolidine-2-carbonyl]azepan-4-yl]oxy-5-[4-[3-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile is CN1C(=O)CC[C@H]1C(=O)N1CCC[C@H](Oc2ccc(-c3ncnc(Nc4ccc(N5CCN(C6COC6)CC5)c(F)c4)n3)cc2C#N)[C@H](F)C1.

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

The InChIKey is YPYUMTQMJRCBFW-QKMMQOFESA-N. The full InChI is InChI=1S/C35H39F2N9O4/c1-43-29(7-9-32(43)47)34(48)46-10-2-3-31(27(37)18-46)50-30-8-4-22(15-23(30)17-38)33-39-21-40-35(42-33)41-24-5-6-28(26(36)16-24)45-13-11-44(12-14-45)25-19-49-20-25/h4-6,8,15-16,21,25,27,29,31H,2-3,7,9-14,18-20H2,1H3,(H,39,40,41,42)/t27-,29+,31+/m1/s1.

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

2-[(3R,4S)-3-fluoro-1-[(2S)-1-methyl-5-oxopyrrolidine-2-carbonyl]azepan-4-yl]oxy-5-[4-[3-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 687.75 g/mol, XLogP of 3.14, 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-[(2S)-1-methyl-5-oxopyrrolidine-2-carbonyl]azepan-4-yl]oxy-5-[4-[3-fluoro-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 139353867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).