2-[(3R,4S)-1-(4,5-dimethyl-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 118980572

About 2-[(3R,4S)-1-(4,5-dimethyl-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-(4,5-dimethyl-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 118980572) has the molecular formula C34H37FN10O3 and a molecular weight of 652.74 g/mol. Its IUPAC name is 2-[(3R,4S)-1-(4,5-dimethyl-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-(4,5-dimethyl-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: 118980572
• Molecular Formula: C34H37FN10O3
• Molecular Weight: 652.74 g/mol
• Exact Mass: 652.30
• IUPAC Name: 2-[(3R,4S)-1-(4,5-dimethyl-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: Cc1[nH]nc(C(=O)N2CC[C@H](Oc3ccc(-c4ncnc(Nc5ccc(N6CCN(C7COC7)CC6)cc5)n4)cc3C#N)[C@H](F)C2)c1C
• InChI: InChI=1S/C34H37FN10O3/c1-21-22(2)41-42-31(21)33(46)45-10-9-30(28(35)17-45)48-29-8-3-23(15-24(29)16-36)32-37-20-38-34(40-32)39-25-4-6-26(7-5-25)43-11-13-44(14-12-43)27-18-47-19-27/h3-8,15,20,27-28,30H,9-14,17-19H2,1-2H3,(H,41,42)(H,37,38,39,40)/t28-,30+/m1/s1
• InChIKey: UTOHGHJVUZYLKD-DGPALRBDSA-N
• XLogP: 3.65
• TPSA: 148.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.74
LogP ≤ 5	3.65
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-(4,5-dimethyl-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-(4,5-dimethyl-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 118980572) is 2-[(3R,4S)-1-(4,5-dimethyl-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-(4,5-dimethyl-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-(4,5-dimethyl-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 Cc1[nH]nc(C(=O)N2CC[C@H](Oc3ccc(-c4ncnc(Nc5ccc(N6CCN(C7COC7)CC6)cc5)n4)cc3C#N)[C@H](F)C2)c1C.

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

What are the key properties of 2-[(3R,4S)-1-(4,5-dimethyl-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-(4,5-dimethyl-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 3.65, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,4S)-1-(4,5-dimethyl-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 118980572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).