2-[(3R,4S)-1-(3-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 118980337

About 2-[(3R,4S)-1-(3-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-(3-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 118980337) has the molecular formula C32H34FN9O3 and a molecular weight of 611.68 g/mol. Its IUPAC name is 2-[(3R,4S)-1-(3-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-(3-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: 118980337
• Molecular Formula: C32H34FN9O3
• Molecular Weight: 611.68 g/mol
• Exact Mass: 611.28
• IUPAC Name: 2-[(3R,4S)-1-(3-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: N#CCCC(=O)N1CC[C@H](Oc2ccc(-c3ncnc(Nc4ccc(N5CCN(C6COC6)CC5)cc4)n3)cc2C#N)[C@H](F)C1
• InChI: InChI=1S/C32H34FN9O3/c33-27-18-42(30(43)2-1-10-34)11-9-29(27)45-28-8-3-22(16-23(28)17-35)31-36-21-37-32(39-31)38-24-4-6-25(7-5-24)40-12-14-41(15-13-40)26-19-44-20-26/h3-8,16,21,26-27,29H,1-2,9,11-15,18-20H2,(H,36,37,38,39)/t27-,29+/m1/s1
• InChIKey: NEVVKGZPUFPIOF-PXJZQJOASA-N
• XLogP: 3.30
• TPSA: 143.53 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	611.68
LogP ≤ 5	3.30
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-(3-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-(3-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 118980337) is 2-[(3R,4S)-1-(3-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-(3-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-(3-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 N#CCCC(=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-(3-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 NEVVKGZPUFPIOF-PXJZQJOASA-N. The full InChI is InChI=1S/C32H34FN9O3/c33-27-18-42(30(43)2-1-10-34)11-9-29(27)45-28-8-3-22(16-23(28)17-35)31-36-21-37-32(39-31)38-24-4-6-25(7-5-24)40-12-14-41(15-13-40)26-19-44-20-26/h3-8,16,21,26-27,29H,1-2,9,11-15,18-20H2,(H,36,37,38,39)/t27-,29+/m1/s1.

What are the key properties of 2-[(3R,4S)-1-(3-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-(3-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 3.30, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4S)-1-(3-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 118980337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).