1-[3-[[6-[(4-amino-1,1,1-trifluoro-4-pyridin-3-ylbut-3-en-2-ylidene)amino]pyridazin-3-yl]carbamoyl]phenyl]piperidine-4-carboxylic acid

C26H24F3N7O3 — CID 173497162

About 1-[3-[[6-[(4-amino-1,1,1-trifluoro-4-pyridin-3-ylbut-3-en-2-ylidene)amino]pyridazin-3-yl]carbamoyl]phenyl]piperidine-4-carboxylic acid

1-[3-[[6-[(4-amino-1,1,1-trifluoro-4-pyridin-3-ylbut-3-en-2-ylidene)amino]pyridazin-3-yl]carbamoyl]phenyl]piperidine-4-carboxylic acid (PubChem CID 173497162) has the molecular formula C26H24F3N7O3 and a molecular weight of 539.52 g/mol. Its IUPAC name is 1-[3-[[6-[(4-amino-1,1,1-trifluoro-4-pyridin-3-ylbut-3-en-2-ylidene)amino]pyridazin-3-yl]carbamoyl]phenyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-[[6-[(4-amino-1,1,1-trifluoro-4-pyridin-3-ylbut-3-en-2-ylidene)amino]pyridazin-3-yl]carbamoyl]phenyl]piperidine-4-carboxylic acid
• PubChem CID: 173497162
• Molecular Formula: C26H24F3N7O3
• Molecular Weight: 539.52 g/mol
• Exact Mass: 539.19
• IUPAC Name: 1-[3-[[6-[(4-amino-1,1,1-trifluoro-4-pyridin-3-ylbut-3-en-2-ylidene)amino]pyridazin-3-yl]carbamoyl]phenyl]piperidine-4-carboxylic acid
• SMILES: NC(=C/C(=N\c1ccc(NC(=O)c2cccc(N3CCC(C(=O)O)CC3)c2)nn1)C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C26H24F3N7O3/c27-26(28,29)21(14-20(30)18-4-2-10-31-15-18)32-22-6-7-23(35-34-22)33-24(37)17-3-1-5-19(13-17)36-11-8-16(9-12-36)25(38)39/h1-7,10,13-16H,8-9,11-12,30H2,(H,38,39)(H,33,35,37)/b20-14?,32-21+
• InChIKey: OOEJZZWQHPNDFR-ZDOBQFOLSA-N
• XLogP: 4.06
• TPSA: 146.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.52
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[6-[(4-amino-1,1,1-trifluoro-4-pyridin-3-ylbut-3-en-2-ylidene)amino]pyridazin-3-yl]carbamoyl]phenyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[3-[[6-[(4-amino-1,1,1-trifluoro-4-pyridin-3-ylbut-3-en-2-ylidene)amino]pyridazin-3-yl]carbamoyl]phenyl]piperidine-4-carboxylic acid (CID 173497162) is 1-[3-[[6-[(4-amino-1,1,1-trifluoro-4-pyridin-3-ylbut-3-en-2-ylidene)amino]pyridazin-3-yl]carbamoyl]phenyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[3-[[6-[(4-amino-1,1,1-trifluoro-4-pyridin-3-ylbut-3-en-2-ylidene)amino]pyridazin-3-yl]carbamoyl]phenyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[3-[[6-[(4-amino-1,1,1-trifluoro-4-pyridin-3-ylbut-3-en-2-ylidene)amino]pyridazin-3-yl]carbamoyl]phenyl]piperidine-4-carboxylic acid is NC(=C/C(=N\c1ccc(NC(=O)c2cccc(N3CCC(C(=O)O)CC3)c2)nn1)C(F)(F)F)c1cccnc1.

What is the InChIKey of 1-[3-[[6-[(4-amino-1,1,1-trifluoro-4-pyridin-3-ylbut-3-en-2-ylidene)amino]pyridazin-3-yl]carbamoyl]phenyl]piperidine-4-carboxylic acid?

The InChIKey is OOEJZZWQHPNDFR-ZDOBQFOLSA-N. The full InChI is InChI=1S/C26H24F3N7O3/c27-26(28,29)21(14-20(30)18-4-2-10-31-15-18)32-22-6-7-23(35-34-22)33-24(37)17-3-1-5-19(13-17)36-11-8-16(9-12-36)25(38)39/h1-7,10,13-16H,8-9,11-12,30H2,(H,38,39)(H,33,35,37)/b20-14?,32-21+.

What are the key properties of 1-[3-[[6-[(4-amino-1,1,1-trifluoro-4-pyridin-3-ylbut-3-en-2-ylidene)amino]pyridazin-3-yl]carbamoyl]phenyl]piperidine-4-carboxylic acid?

1-[3-[[6-[(4-amino-1,1,1-trifluoro-4-pyridin-3-ylbut-3-en-2-ylidene)amino]pyridazin-3-yl]carbamoyl]phenyl]piperidine-4-carboxylic acid has a molecular weight of 539.52 g/mol, XLogP of 4.06, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[6-[(4-amino-1,1,1-trifluoro-4-pyridin-3-ylbut-3-en-2-ylidene)amino]pyridazin-3-yl]carbamoyl]phenyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 173497162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).