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

C32H37FN8O4 — CID 118979533

About 2-[(3R,4S)-3-fluoro-1-[(2S)-2-methoxypropanoyl]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-[(2S)-2-methoxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 118979533) has the molecular formula C32H37FN8O4 and a molecular weight of 616.70 g/mol. Its IUPAC name is 2-[(3R,4S)-3-fluoro-1-[(2S)-2-methoxypropanoyl]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-[(2S)-2-methoxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
• PubChem CID: 118979533
• Molecular Formula: C32H37FN8O4
• Molecular Weight: 616.70 g/mol
• Exact Mass: 616.29
• IUPAC Name: 2-[(3R,4S)-3-fluoro-1-[(2S)-2-methoxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
• SMILES: CO[C@@H](C)C(=O)N1CC[C@H](Oc2ccc(-c3ncnc(Nc4ccc(N5CCN(C6COC6)CC5)cc4)n3)cc2C#N)[C@H](F)C1
• InChI: InChI=1S/C32H37FN8O4/c1-21(43-2)31(42)41-10-9-29(27(33)17-41)45-28-8-3-22(15-23(28)16-34)30-35-20-36-32(38-30)37-24-4-6-25(7-5-24)39-11-13-40(14-12-39)26-18-44-19-26/h3-8,15,20-21,26-27,29H,9-14,17-19H2,1-2H3,(H,35,36,37,38)/t21-,27+,29-/m0/s1
• InChIKey: MQXUHJMGBXYBTN-PEXXQYNDSA-N
• XLogP: 3.03
• TPSA: 128.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.70
LogP ≤ 5	3.03
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)-2-methoxypropanoyl]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-[(2S)-2-methoxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (CID 118979533) is 2-[(3R,4S)-3-fluoro-1-[(2S)-2-methoxypropanoyl]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-[(2S)-2-methoxypropanoyl]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-[(2S)-2-methoxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile is CO[C@@H](C)C(=O)N1CC[C@H](Oc2ccc(-c3ncnc(Nc4ccc(N5CCN(C6COC6)CC5)cc4)n3)cc2C#N)[C@H](F)C1.

What is the InChIKey of 2-[(3R,4S)-3-fluoro-1-[(2S)-2-methoxypropanoyl]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 MQXUHJMGBXYBTN-PEXXQYNDSA-N. The full InChI is InChI=1S/C32H37FN8O4/c1-21(43-2)31(42)41-10-9-29(27(33)17-41)45-28-8-3-22(15-23(28)16-34)30-35-20-36-32(38-30)37-24-4-6-25(7-5-24)39-11-13-40(14-12-39)26-18-44-19-26/h3-8,15,20-21,26-27,29H,9-14,17-19H2,1-2H3,(H,35,36,37,38)/t21-,27+,29-/m0/s1.

What are the key properties of 2-[(3R,4S)-3-fluoro-1-[(2S)-2-methoxypropanoyl]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-[(2S)-2-methoxypropanoyl]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 616.70 g/mol, XLogP of 3.03, 9 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)-2-methoxypropanoyl]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 118979533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).