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

C32H34FN9O3 — CID 118980285

About 2-[(3R,4S)-1-(2-cyanopropanoyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile

2-[(3R,4S)-1-(2-cyanopropanoyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 118980285) has the molecular formula C32H34FN9O3 and a molecular weight of 611.68 g/mol. Its IUPAC name is 2-[(3R,4S)-1-(2-cyanopropanoyl)-3-fluoropiperidin-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)-1-(2-cyanopropanoyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
• PubChem CID: 118980285
• Molecular Formula: C32H34FN9O3
• Molecular Weight: 611.68 g/mol
• Exact Mass: 611.28
• IUPAC Name: 2-[(3R,4S)-1-(2-cyanopropanoyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
• SMILES: CC(C#N)C(=O)N1CC[C@H](Oc2ccc(-c3ncnc(Nc4ccc(N5CCN(C6COC6)CC5)cc4)n3)cc2C#N)[C@H](F)C1
• InChI: InChI=1S/C32H34FN9O3/c1-21(15-34)31(43)42-9-8-29(27(33)17-42)45-28-7-2-22(14-23(28)16-35)30-36-20-37-32(39-30)38-24-3-5-25(6-4-24)40-10-12-41(13-11-40)26-18-44-19-26/h2-7,14,20-21,26-27,29H,8-13,17-19H2,1H3,(H,36,37,38,39)/t21?,27-,29+/m1/s1
• InChIKey: LOXWDIRJOQSVBZ-KMGMCLHJSA-N
• XLogP: 3.15
• TPSA: 143.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.68
LogP ≤ 5	3.15
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)-1-(2-cyanopropanoyl)-3-fluoropiperidin-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)-1-(2-cyanopropanoyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (CID 118980285) is 2-[(3R,4S)-1-(2-cyanopropanoyl)-3-fluoropiperidin-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)-1-(2-cyanopropanoyl)-3-fluoropiperidin-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)-1-(2-cyanopropanoyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile is CC(C#N)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)-1-(2-cyanopropanoyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?

The InChIKey is LOXWDIRJOQSVBZ-KMGMCLHJSA-N. The full InChI is InChI=1S/C32H34FN9O3/c1-21(15-34)31(43)42-9-8-29(27(33)17-42)45-28-7-2-22(14-23(28)16-35)30-36-20-37-32(39-30)38-24-3-5-25(6-4-24)40-10-12-41(13-11-40)26-18-44-19-26/h2-7,14,20-21,26-27,29H,8-13,17-19H2,1H3,(H,36,37,38,39)/t21?,27-,29+/m1/s1.

What are the key properties of 2-[(3R,4S)-1-(2-cyanopropanoyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?

2-[(3R,4S)-1-(2-cyanopropanoyl)-3-fluoropiperidin-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 611.68 g/mol, XLogP of 3.15, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4S)-1-(2-cyanopropanoyl)-3-fluoropiperidin-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 118980285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).