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

C33H33FN10O3 — CID 118978911

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

2-[(3S,4S)-3-fluoro-1-(pyridazine-4-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 118978911) has the molecular formula C33H33FN10O3 and a molecular weight of 636.69 g/mol. Its IUPAC name is 2-[(3S,4S)-3-fluoro-1-(pyridazine-4-carbonyl)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-[(3S,4S)-3-fluoro-1-(pyridazine-4-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
• PubChem CID: 118978911
• Molecular Formula: C33H33FN10O3
• Molecular Weight: 636.69 g/mol
• Exact Mass: 636.27
• IUPAC Name: 2-[(3S,4S)-3-fluoro-1-(pyridazine-4-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile
• SMILES: N#Cc1cc(-c2ncnc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1O[C@H]1CCN(C(=O)c2ccnnc2)C[C@@H]1F
• InChI: InChI=1S/C33H33FN10O3/c34-28-18-44(32(45)23-7-9-38-39-17-23)10-8-30(28)47-29-6-1-22(15-24(29)16-35)31-36-21-37-33(41-31)40-25-2-4-26(5-3-25)42-11-13-43(14-12-42)27-19-46-20-27/h1-7,9,15,17,21,27-28,30H,8,10-14,18-20H2,(H,36,37,40,41)/t28-,30-/m0/s1
• InChIKey: LLEBFJIBRVSPPZ-JDXGNMNLSA-N
• XLogP: 3.10
• TPSA: 145.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.69
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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-[(3S,4S)-3-fluoro-1-(pyridazine-4-carbonyl)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-[(3S,4S)-3-fluoro-1-(pyridazine-4-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile (CID 118978911) is 2-[(3S,4S)-3-fluoro-1-(pyridazine-4-carbonyl)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-[(3S,4S)-3-fluoro-1-(pyridazine-4-carbonyl)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-[(3S,4S)-3-fluoro-1-(pyridazine-4-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile is N#Cc1cc(-c2ncnc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1O[C@H]1CCN(C(=O)c2ccnnc2)C[C@@H]1F.

What is the InChIKey of 2-[(3S,4S)-3-fluoro-1-(pyridazine-4-carbonyl)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 LLEBFJIBRVSPPZ-JDXGNMNLSA-N. The full InChI is InChI=1S/C33H33FN10O3/c34-28-18-44(32(45)23-7-9-38-39-17-23)10-8-30(28)47-29-6-1-22(15-24(29)16-35)31-36-21-37-33(41-31)40-25-2-4-26(5-3-25)42-11-13-43(14-12-42)27-19-46-20-27/h1-7,9,15,17,21,27-28,30H,8,10-14,18-20H2,(H,36,37,40,41)/t28-,30-/m0/s1.

What are the key properties of 2-[(3S,4S)-3-fluoro-1-(pyridazine-4-carbonyl)piperidin-4-yl]oxy-5-[4-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-1,3,5-triazin-2-yl]benzonitrile?

2-[(3S,4S)-3-fluoro-1-(pyridazine-4-carbonyl)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 636.69 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,4S)-3-fluoro-1-(pyridazine-4-carbonyl)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 118978911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).