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

C32H33FN10O3 — CID 118979492

About 2-[(3R,4S)-3-fluoro-1-(1H-imidazole-5-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-(1H-imidazole-5-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 118979492) has the molecular formula C32H33FN10O3 and a molecular weight of 624.68 g/mol. Its IUPAC name is 2-[(3R,4S)-3-fluoro-1-(1H-imidazole-5-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-(1H-imidazole-5-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: 118979492
• Molecular Formula: C32H33FN10O3
• Molecular Weight: 624.68 g/mol
• Exact Mass: 624.27
• IUPAC Name: 2-[(3R,4S)-3-fluoro-1-(1H-imidazole-5-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)c2cnc[nH]2)C[C@H]1F
• InChI: InChI=1S/C32H33FN10O3/c33-26-16-43(31(44)27-15-35-19-36-27)8-7-29(26)46-28-6-1-21(13-22(28)14-34)30-37-20-38-32(40-30)39-23-2-4-24(5-3-23)41-9-11-42(12-10-41)25-17-45-18-25/h1-6,13,15,19-20,25-26,29H,7-12,16-18H2,(H,35,36)(H,37,38,39,40)/t26-,29+/m1/s1
• InChIKey: IBJMZYXNPZKTJT-UHSQPCAPSA-N
• XLogP: 3.03
• TPSA: 148.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.68
LogP ≤ 5	3.03
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-[(3R,4S)-3-fluoro-1-(1H-imidazole-5-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-(1H-imidazole-5-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (CID 118979492) is 2-[(3R,4S)-3-fluoro-1-(1H-imidazole-5-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-(1H-imidazole-5-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-(1H-imidazole-5-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)c2cnc[nH]2)C[C@H]1F.

What is the InChIKey of 2-[(3R,4S)-3-fluoro-1-(1H-imidazole-5-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 IBJMZYXNPZKTJT-UHSQPCAPSA-N. The full InChI is InChI=1S/C32H33FN10O3/c33-26-16-43(31(44)27-15-35-19-36-27)8-7-29(26)46-28-6-1-21(13-22(28)14-34)30-37-20-38-32(40-30)39-23-2-4-24(5-3-23)41-9-11-42(12-10-41)25-17-45-18-25/h1-6,13,15,19-20,25-26,29H,7-12,16-18H2,(H,35,36)(H,37,38,39,40)/t26-,29+/m1/s1.

What are the key properties of 2-[(3R,4S)-3-fluoro-1-(1H-imidazole-5-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-(1H-imidazole-5-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 624.68 g/mol, XLogP of 3.03, 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-(1H-imidazole-5-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 118979492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).