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

C34H37FN10O3 — CID 121247116

About 2-[(3R,4S)-1-(5-ethyl-1H-pyrazole-3-carbonyl)-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-(5-ethyl-1H-pyrazole-3-carbonyl)-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 121247116) has the molecular formula C34H37FN10O3 and a molecular weight of 652.74 g/mol. Its IUPAC name is 2-[(3R,4S)-1-(5-ethyl-1H-pyrazole-3-carbonyl)-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-(5-ethyl-1H-pyrazole-3-carbonyl)-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: 121247116
• Molecular Formula: C34H37FN10O3
• Molecular Weight: 652.74 g/mol
• Exact Mass: 652.30
• IUPAC Name: 2-[(3R,4S)-1-(5-ethyl-1H-pyrazole-3-carbonyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
• SMILES: CCc1cc(C(=O)N2CC[C@H](Oc3ccc(-c4ncnc(Nc5ccc(N6CCN(C7COC7)CC6)cc5)n4)cc3C#N)[C@H](F)C2)n[nH]1
• InChI: InChI=1S/C34H37FN10O3/c1-2-24-16-29(42-41-24)33(46)45-10-9-31(28(35)18-45)48-30-8-3-22(15-23(30)17-36)32-37-21-38-34(40-32)39-25-4-6-26(7-5-25)43-11-13-44(14-12-43)27-19-47-20-27/h3-8,15-16,21,27-28,31H,2,9-14,18-20H2,1H3,(H,41,42)(H,37,38,39,40)/t28-,31+/m1/s1
• InChIKey: XMVUPEGFYDMZGP-MVSFAKPFSA-N
• XLogP: 3.59
• TPSA: 148.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.74
LogP ≤ 5	3.59
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)-1-(5-ethyl-1H-pyrazole-3-carbonyl)-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-(5-ethyl-1H-pyrazole-3-carbonyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (CID 121247116) is 2-[(3R,4S)-1-(5-ethyl-1H-pyrazole-3-carbonyl)-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-(5-ethyl-1H-pyrazole-3-carbonyl)-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-(5-ethyl-1H-pyrazole-3-carbonyl)-3-fluoropiperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile is CCc1cc(C(=O)N2CC[C@H](Oc3ccc(-c4ncnc(Nc5ccc(N6CCN(C7COC7)CC6)cc5)n4)cc3C#N)[C@H](F)C2)n[nH]1.

What is the InChIKey of 2-[(3R,4S)-1-(5-ethyl-1H-pyrazole-3-carbonyl)-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 XMVUPEGFYDMZGP-MVSFAKPFSA-N. The full InChI is InChI=1S/C34H37FN10O3/c1-2-24-16-29(42-41-24)33(46)45-10-9-31(28(35)18-45)48-30-8-3-22(15-23(30)17-36)32-37-21-38-34(40-32)39-25-4-6-26(7-5-25)43-11-13-44(14-12-43)27-19-47-20-27/h3-8,15-16,21,27-28,31H,2,9-14,18-20H2,1H3,(H,41,42)(H,37,38,39,40)/t28-,31+/m1/s1.

What are the key properties of 2-[(3R,4S)-1-(5-ethyl-1H-pyrazole-3-carbonyl)-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-(5-ethyl-1H-pyrazole-3-carbonyl)-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 652.74 g/mol, XLogP of 3.59, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4S)-1-(5-ethyl-1H-pyrazole-3-carbonyl)-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 121247116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).