(2S,4R)-1-[2-[3-acetyl-5-(6-methylpyridazin-4-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide

C26H23BrFN7O3 — CID 126642911

About (2S,4R)-1-[2-[3-acetyl-5-(6-methylpyridazin-4-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-(6-methylpyridazin-4-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126642911) has the molecular formula C26H23BrFN7O3 and a molecular weight of 580.42 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(6-methylpyridazin-4-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-[3-acetyl-5-(6-methylpyridazin-4-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
• PubChem CID: 126642911
• Molecular Formula: C26H23BrFN7O3
• Molecular Weight: 580.42 g/mol
• Exact Mass: 579.10
• IUPAC Name: (2S,4R)-1-[2-[3-acetyl-5-(6-methylpyridazin-4-yl)indazol-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(-c3cnnc(C)c3)cc12
• InChI: InChI=1S/C26H23BrFN7O3/c1-14-8-17(11-29-32-14)16-6-7-20-19(9-16)25(15(2)36)33-35(20)13-24(37)34-12-18(28)10-21(34)26(38)31-23-5-3-4-22(27)30-23/h3-9,11,18,21H,10,12-13H2,1-2H3,(H,30,31,38)/t18-,21+/m1/s1
• InChIKey: JXPSBHCELVTMQV-NQIIRXRSSA-N
• XLogP: 3.74
• TPSA: 122.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.42
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(6-methylpyridazin-4-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(6-methylpyridazin-4-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (CID 126642911) is (2S,4R)-1-[2-[3-acetyl-5-(6-methylpyridazin-4-yl)indazol-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-(6-methylpyridazin-4-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(6-methylpyridazin-4-yl)indazol-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(-c3cnnc(C)c3)cc12.

What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(6-methylpyridazin-4-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?

The InChIKey is JXPSBHCELVTMQV-NQIIRXRSSA-N. The full InChI is InChI=1S/C26H23BrFN7O3/c1-14-8-17(11-29-32-14)16-6-7-20-19(9-16)25(15(2)36)33-35(20)13-24(37)34-12-18(28)10-21(34)26(38)31-23-5-3-4-22(27)30-23/h3-9,11,18,21H,10,12-13H2,1-2H3,(H,30,31,38)/t18-,21+/m1/s1.

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

(2S,4R)-1-[2-[3-acetyl-5-(6-methylpyridazin-4-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 580.42 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[3-acetyl-5-(6-methylpyridazin-4-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126642911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).