1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidine-4-carbonyl chloride;1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidine-4-carboxylic acid

C54H53ClF2N12O3 — CID 158084222

About 1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidine-4-carbonyl chloride;1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidine-4-carboxylic acid

1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidine-4-carbonyl chloride;1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidine-4-carboxylic acid (PubChem CID 158084222) has the molecular formula C54H53ClF2N12O3 and a molecular weight of 991.55 g/mol. Its IUPAC name is 1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidine-4-carbonyl chloride;1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidine-4-carbonyl chloride;1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidine-4-carboxylic acid
• PubChem CID: 158084222
• Molecular Formula: C54H53ClF2N12O3
• Molecular Weight: 991.55 g/mol
• Exact Mass: 990.40
• IUPAC Name: 1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidine-4-carbonyl chloride;1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidine-4-carboxylic acid
• SMILES: O=C(Cl)C1CCN(c2cccc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)n2)CC1.O=C(O)C1CCN(c2cccc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)n2)CC1
• InChI: InChI=1S/C27H26ClFN6O.C27H27FN6O2/c28-27(36)18-11-14-33(15-12-18)25-8-2-6-21(31-25)23-17-30-24-9-10-26(32-35(23)24)34-13-3-7-22(34)19-4-1-5-20(29)16-19;28-20-5-1-4-19(16-20)22-7-3-13-33(22)26-10-9-24-29-17-23(34(24)31-26)21-6-2-8-25(30-21)32-14-11-18(12-15-32)27(35)36/h1-2,4-6,8-10,16-18,22H,3,7,11-15H2;1-2,4-6,8-10,16-18,22H,3,7,11-15H2,(H,35,36)/t2*22-/m11/s1
• InChIKey: FNHWYZCXIQQELG-AVHJOICASA-N
• XLogP: 9.83
• TPSA: 153.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	991.55
LogP ≤ 5	9.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidine-4-carbonyl chloride;1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidine-4-carbonyl chloride;1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidine-4-carboxylic acid (CID 158084222) is 1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidine-4-carbonyl chloride;1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidine-4-carbonyl chloride;1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidine-4-carbonyl chloride;1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidine-4-carboxylic acid is O=C(Cl)C1CCN(c2cccc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)n2)CC1.O=C(O)C1CCN(c2cccc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)n2)CC1.

What is the InChIKey of 1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidine-4-carbonyl chloride;1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidine-4-carboxylic acid?

The InChIKey is FNHWYZCXIQQELG-AVHJOICASA-N. The full InChI is InChI=1S/C27H26ClFN6O.C27H27FN6O2/c28-27(36)18-11-14-33(15-12-18)25-8-2-6-21(31-25)23-17-30-24-9-10-26(32-35(23)24)34-13-3-7-22(34)19-4-1-5-20(29)16-19;28-20-5-1-4-19(16-20)22-7-3-13-33(22)26-10-9-24-29-17-23(34(24)31-26)21-6-2-8-25(30-21)32-14-11-18(12-15-32)27(35)36/h1-2,4-6,8-10,16-18,22H,3,7,11-15H2;1-2,4-6,8-10,16-18,22H,3,7,11-15H2,(H,35,36)/t2*22-/m11/s1.

What are the key properties of 1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidine-4-carbonyl chloride;1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidine-4-carboxylic acid?

1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidine-4-carbonyl chloride;1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidine-4-carboxylic acid has a molecular weight of 991.55 g/mol, XLogP of 9.83, 10 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidine-4-carbonyl chloride;1-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 158084222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).