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

C32H34FN9O5 — CID 118979093

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

2-[(3S,4S)-3-fluoro-1-[(4S)-2-oxo-1,3-oxazolidine-4-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 118979093) has the molecular formula C32H34FN9O5 and a molecular weight of 643.68 g/mol. Its IUPAC name is 2-[(3S,4S)-3-fluoro-1-[(4S)-2-oxo-1,3-oxazolidine-4-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-[(3S,4S)-3-fluoro-1-[(4S)-2-oxo-1,3-oxazolidine-4-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: 118979093
• Molecular Formula: C32H34FN9O5
• Molecular Weight: 643.68 g/mol
• Exact Mass: 643.27
• IUPAC Name: 2-[(3S,4S)-3-fluoro-1-[(4S)-2-oxo-1,3-oxazolidine-4-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)[C@@H]2COC(=O)N2)C[C@@H]1F
• InChI: InChI=1S/C32H34FN9O5/c33-25-15-42(30(43)26-18-46-32(44)38-26)8-7-28(25)47-27-6-1-20(13-21(27)14-34)29-35-19-36-31(39-29)37-22-2-4-23(5-3-22)40-9-11-41(12-10-40)24-16-45-17-24/h1-6,13,19,24-26,28H,7-12,15-18H2,(H,38,44)(H,35,36,37,39)/t25-,26-,28-/m0/s1
• InChIKey: PQKQGHLWCVRRTC-NSVAZKTRSA-N
• XLogP: 2.10
• TPSA: 158.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.68
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-[(3S,4S)-3-fluoro-1-[(4S)-2-oxo-1,3-oxazolidine-4-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-[(3S,4S)-3-fluoro-1-[(4S)-2-oxo-1,3-oxazolidine-4-carbonyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (CID 118979093) is 2-[(3S,4S)-3-fluoro-1-[(4S)-2-oxo-1,3-oxazolidine-4-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-[(3S,4S)-3-fluoro-1-[(4S)-2-oxo-1,3-oxazolidine-4-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-[(3S,4S)-3-fluoro-1-[(4S)-2-oxo-1,3-oxazolidine-4-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)[C@@H]2COC(=O)N2)C[C@@H]1F.

What is the InChIKey of 2-[(3S,4S)-3-fluoro-1-[(4S)-2-oxo-1,3-oxazolidine-4-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 PQKQGHLWCVRRTC-NSVAZKTRSA-N. The full InChI is InChI=1S/C32H34FN9O5/c33-25-15-42(30(43)26-18-46-32(44)38-26)8-7-28(25)47-27-6-1-20(13-21(27)14-34)29-35-19-36-31(39-29)37-22-2-4-23(5-3-22)40-9-11-41(12-10-40)24-16-45-17-24/h1-6,13,19,24-26,28H,7-12,15-18H2,(H,38,44)(H,35,36,37,39)/t25-,26-,28-/m0/s1.

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

2-[(3S,4S)-3-fluoro-1-[(4S)-2-oxo-1,3-oxazolidine-4-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 643.68 g/mol, XLogP of 2.10, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,4S)-3-fluoro-1-[(4S)-2-oxo-1,3-oxazolidine-4-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 118979093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).