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

C33H35FN8O5 — CID 146934093

About 2-[(3R,4S)-3-fluoro-1-[(3S)-5-oxooxolane-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-[(3S)-5-oxooxolane-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 146934093) has the molecular formula C33H35FN8O5 and a molecular weight of 642.69 g/mol. Its IUPAC name is 2-[(3R,4S)-3-fluoro-1-[(3S)-5-oxooxolane-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-[(3S)-5-oxooxolane-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: 146934093
• Molecular Formula: C33H35FN8O5
• Molecular Weight: 642.69 g/mol
• Exact Mass: 642.27
• IUPAC Name: 2-[(3R,4S)-3-fluoro-1-[(3S)-5-oxooxolane-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)[C@@H]2COC(=O)C2)C[C@H]1F
• InChI: InChI=1S/C33H35FN8O5/c34-27-16-42(32(44)23-14-30(43)46-17-23)8-7-29(27)47-28-6-1-21(13-22(28)15-35)31-36-20-37-33(39-31)38-24-2-4-25(5-3-24)40-9-11-41(12-10-40)26-18-45-19-26/h1-6,13,20,23,26-27,29H,7-12,14,16-19H2,(H,36,37,38,39)/t23-,27+,29-/m0/s1
• InChIKey: AFOOUUCZRKVVDC-LCRMXPIESA-N
• XLogP: 2.56
• TPSA: 146.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.69
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	1
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-[(3R,4S)-3-fluoro-1-[(3S)-5-oxooxolane-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-[(3S)-5-oxooxolane-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 146934093) is 2-[(3R,4S)-3-fluoro-1-[(3S)-5-oxooxolane-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-[(3S)-5-oxooxolane-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-[(3S)-5-oxooxolane-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)[C@@H]2COC(=O)C2)C[C@H]1F.

What is the InChIKey of 2-[(3R,4S)-3-fluoro-1-[(3S)-5-oxooxolane-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 AFOOUUCZRKVVDC-LCRMXPIESA-N. The full InChI is InChI=1S/C33H35FN8O5/c34-27-16-42(32(44)23-14-30(43)46-17-23)8-7-29(27)47-28-6-1-21(13-22(28)15-35)31-36-20-37-33(39-31)38-24-2-4-25(5-3-24)40-9-11-41(12-10-40)26-18-45-19-26/h1-6,13,20,23,26-27,29H,7-12,14,16-19H2,(H,36,37,38,39)/t23-,27+,29-/m0/s1.

What are the key properties of 2-[(3R,4S)-3-fluoro-1-[(3S)-5-oxooxolane-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-[(3S)-5-oxooxolane-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 642.69 g/mol, XLogP of 2.56, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4S)-3-fluoro-1-[(3S)-5-oxooxolane-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 146934093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).