3-amino-1-[4-[[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]-(trifluoromethyl)amino]-2,2,6,6-tetramethylpiperidin-1-yl]propan-1-one

C26H32F3N7O2 — CID 137464886

About 3-amino-1-[4-[[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]-(trifluoromethyl)amino]-2,2,6,6-tetramethylpiperidin-1-yl]propan-1-one

3-amino-1-[4-[[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]-(trifluoromethyl)amino]-2,2,6,6-tetramethylpiperidin-1-yl]propan-1-one (PubChem CID 137464886) has the molecular formula C26H32F3N7O2 and a molecular weight of 531.58 g/mol. Its IUPAC name is 3-amino-1-[4-[[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]-(trifluoromethyl)amino]-2,2,6,6-tetramethylpiperidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 3-amino-1-[4-[[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]-(trifluoromethyl)amino]-2,2,6,6-tetramethylpiperidin-1-yl]propan-1-one
• PubChem CID: 137464886
• Molecular Formula: C26H32F3N7O2
• Molecular Weight: 531.58 g/mol
• Exact Mass: 531.26
• IUPAC Name: 3-amino-1-[4-[[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]-(trifluoromethyl)amino]-2,2,6,6-tetramethylpiperidin-1-yl]propan-1-one
• SMILES: CC1(C)CC(N(c2ccc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)C(F)(F)F)CC(C)(C)N1C(=O)CCN
• InChI: InChI=1S/C26H32F3N7O2/c1-24(2)12-18(13-25(3,4)36(24)23(38)9-10-30)35(26(27,28)29)22-8-7-20(33-34-22)19-6-5-16(11-21(19)37)17-14-31-32-15-17/h5-8,11,14-15,18,37H,9-10,12-13,30H2,1-4H3,(H,31,32)
• InChIKey: WROXHPKDODJACA-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 124.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.58
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[4-[[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]-(trifluoromethyl)amino]-2,2,6,6-tetramethylpiperidin-1-yl]propan-1-one?

The IUPAC name of 3-amino-1-[4-[[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]-(trifluoromethyl)amino]-2,2,6,6-tetramethylpiperidin-1-yl]propan-1-one (CID 137464886) is 3-amino-1-[4-[[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]-(trifluoromethyl)amino]-2,2,6,6-tetramethylpiperidin-1-yl]propan-1-one.

What is the SMILES notation for 3-amino-1-[4-[[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]-(trifluoromethyl)amino]-2,2,6,6-tetramethylpiperidin-1-yl]propan-1-one?

The canonical SMILES for 3-amino-1-[4-[[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]-(trifluoromethyl)amino]-2,2,6,6-tetramethylpiperidin-1-yl]propan-1-one is CC1(C)CC(N(c2ccc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)C(F)(F)F)CC(C)(C)N1C(=O)CCN.

What is the InChIKey of 3-amino-1-[4-[[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]-(trifluoromethyl)amino]-2,2,6,6-tetramethylpiperidin-1-yl]propan-1-one?

The InChIKey is WROXHPKDODJACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3N7O2/c1-24(2)12-18(13-25(3,4)36(24)23(38)9-10-30)35(26(27,28)29)22-8-7-20(33-34-22)19-6-5-16(11-21(19)37)17-14-31-32-15-17/h5-8,11,14-15,18,37H,9-10,12-13,30H2,1-4H3,(H,31,32).

What are the key properties of 3-amino-1-[4-[[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]-(trifluoromethyl)amino]-2,2,6,6-tetramethylpiperidin-1-yl]propan-1-one?

3-amino-1-[4-[[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]-(trifluoromethyl)amino]-2,2,6,6-tetramethylpiperidin-1-yl]propan-1-one has a molecular weight of 531.58 g/mol, XLogP of 4.46, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-1-[4-[[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]pyridazin-3-yl]-(trifluoromethyl)amino]-2,2,6,6-tetramethylpiperidin-1-yl]propan-1-one is sourced from PubChem (CID 137464886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).