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

C33H36FN9O4 — CID 118979941

About 2-[(3R,4S)-3-fluoro-1-(2-oxopyrrolidine-3-carbonyl)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-(2-oxopyrrolidine-3-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 118979941) has the molecular formula C33H36FN9O4 and a molecular weight of 641.71 g/mol. Its IUPAC name is 2-[(3R,4S)-3-fluoro-1-(2-oxopyrrolidine-3-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-[(3R,4S)-3-fluoro-1-(2-oxopyrrolidine-3-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: 118979941
• Molecular Formula: C33H36FN9O4
• Molecular Weight: 641.71 g/mol
• Exact Mass: 641.29
• IUPAC Name: 2-[(3R,4S)-3-fluoro-1-(2-oxopyrrolidine-3-carbonyl)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)C2CCNC2=O)C[C@H]1F
• InChI: InChI=1S/C33H36FN9O4/c34-27-17-43(32(45)26-7-9-36-31(26)44)10-8-29(27)47-28-6-1-21(15-22(28)16-35)30-37-20-38-33(40-30)39-23-2-4-24(5-3-23)41-11-13-42(14-12-41)25-18-46-19-25/h1-6,15,20,25-27,29H,7-14,17-19H2,(H,36,44)(H,37,38,39,40)/t26?,27-,29+/m1/s1
• InChIKey: BRFDVBCXJGJSLT-OCDUHGDJSA-N
• XLogP: 2.13
• TPSA: 148.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.71
LogP ≤ 5	2.13
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'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-fluoro-1-(2-oxopyrrolidine-3-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-[(3R,4S)-3-fluoro-1-(2-oxopyrrolidine-3-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (CID 118979941) is 2-[(3R,4S)-3-fluoro-1-(2-oxopyrrolidine-3-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-[(3R,4S)-3-fluoro-1-(2-oxopyrrolidine-3-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-[(3R,4S)-3-fluoro-1-(2-oxopyrrolidine-3-carbonyl)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)C2CCNC2=O)C[C@H]1F.

What is the InChIKey of 2-[(3R,4S)-3-fluoro-1-(2-oxopyrrolidine-3-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 BRFDVBCXJGJSLT-OCDUHGDJSA-N. The full InChI is InChI=1S/C33H36FN9O4/c34-27-17-43(32(45)26-7-9-36-31(26)44)10-8-29(27)47-28-6-1-21(15-22(28)16-35)30-37-20-38-33(40-30)39-23-2-4-24(5-3-23)41-11-13-42(14-12-41)25-18-46-19-25/h1-6,15,20,25-27,29H,7-14,17-19H2,(H,36,44)(H,37,38,39,40)/t26?,27-,29+/m1/s1.

What are the key properties of 2-[(3R,4S)-3-fluoro-1-(2-oxopyrrolidine-3-carbonyl)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-(2-oxopyrrolidine-3-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 641.71 g/mol, XLogP of 2.13, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4S)-3-fluoro-1-(2-oxopyrrolidine-3-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 118979941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).