(2S,4R)-1-[2-(3-acetyl-5-imidazo[1,2-b]pyridazin-7-ylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide

C27H22BrFN8O3 — CID 126642909

About (2S,4R)-1-[2-(3-acetyl-5-imidazo[1,2-b]pyridazin-7-ylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-(3-acetyl-5-imidazo[1,2-b]pyridazin-7-ylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126642909) has the molecular formula C27H22BrFN8O3 and a molecular weight of 605.43 g/mol. Its IUPAC name is (2S,4R)-1-[2-(3-acetyl-5-imidazo[1,2-b]pyridazin-7-ylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-(3-acetyl-5-imidazo[1,2-b]pyridazin-7-ylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
• PubChem CID: 126642909
• Molecular Formula: C27H22BrFN8O3
• Molecular Weight: 605.43 g/mol
• Exact Mass: 604.10
• IUPAC Name: (2S,4R)-1-[2-(3-acetyl-5-imidazo[1,2-b]pyridazin-7-ylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
• SMILES: CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnn4ccnc4c3)cc12
• InChI: InChI=1S/C27H22BrFN8O3/c1-15(38)26-19-9-16(17-10-24-30-7-8-36(24)31-12-17)5-6-20(19)37(34-26)14-25(39)35-13-18(29)11-21(35)27(40)33-23-4-2-3-22(28)32-23/h2-10,12,18,21H,11,13-14H2,1H3,(H,32,33,40)/t18-,21+/m1/s1
• InChIKey: YVRGPWFKYYQYQP-NQIIRXRSSA-N
• XLogP: 3.68
• TPSA: 127.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.43
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-(3-acetyl-5-imidazo[1,2-b]pyridazin-7-ylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[2-(3-acetyl-5-imidazo[1,2-b]pyridazin-7-ylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (CID 126642909) is (2S,4R)-1-[2-(3-acetyl-5-imidazo[1,2-b]pyridazin-7-ylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[2-(3-acetyl-5-imidazo[1,2-b]pyridazin-7-ylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[2-(3-acetyl-5-imidazo[1,2-b]pyridazin-7-ylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnn4ccnc4c3)cc12.

What is the InChIKey of (2S,4R)-1-[2-(3-acetyl-5-imidazo[1,2-b]pyridazin-7-ylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?

The InChIKey is YVRGPWFKYYQYQP-NQIIRXRSSA-N. The full InChI is InChI=1S/C27H22BrFN8O3/c1-15(38)26-19-9-16(17-10-24-30-7-8-36(24)31-12-17)5-6-20(19)37(34-26)14-25(39)35-13-18(29)11-21(35)27(40)33-23-4-2-3-22(28)32-23/h2-10,12,18,21H,11,13-14H2,1H3,(H,32,33,40)/t18-,21+/m1/s1.

What are the key properties of (2S,4R)-1-[2-(3-acetyl-5-imidazo[1,2-b]pyridazin-7-ylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?

(2S,4R)-1-[2-(3-acetyl-5-imidazo[1,2-b]pyridazin-7-ylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 605.43 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-(3-acetyl-5-imidazo[1,2-b]pyridazin-7-ylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126642909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).