2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2S,4R)-2-[5-(6-bromo-2-pyridinyl)-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]ethanone

C28H24BrFN8O2 — CID 126643195

About 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2S,4R)-2-[5-(6-bromo-2-pyridinyl)-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]ethanone

2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2S,4R)-2-[5-(6-bromo-2-pyridinyl)-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]ethanone (PubChem CID 126643195) has the molecular formula C28H24BrFN8O2 and a molecular weight of 603.46 g/mol. Its IUPAC name is 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2S,4R)-2-[5-(6-bromo-2-pyridinyl)-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2S,4R)-2-[5-(6-bromo-2-pyridinyl)-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]ethanone
• PubChem CID: 126643195
• Molecular Formula: C28H24BrFN8O2
• Molecular Weight: 603.46 g/mol
• Exact Mass: 602.12
• IUPAC Name: 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2S,4R)-2-[5-(6-bromo-2-pyridinyl)-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]ethanone
• SMILES: CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2c2ncc(-c3cccc(Br)n3)[nH]2)c2ccc(-c3cnc(C)nc3)cc12
• InChI: InChI=1S/C28H24BrFN8O2/c1-15(39)27-20-8-17(18-10-31-16(2)32-11-18)6-7-23(20)38(36-27)14-26(40)37-13-19(30)9-24(37)28-33-12-22(35-28)21-4-3-5-25(29)34-21/h3-8,10-12,19,24H,9,13-14H2,1-2H3,(H,33,35)/t19-,24+/m1/s1
• InChIKey: KWFQMEQCVDMPIR-DVECYGJZSA-N
• XLogP: 4.86
• TPSA: 122.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.46
LogP ≤ 5	4.86
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 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2S,4R)-2-[5-(6-bromo-2-pyridinyl)-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]ethanone?

The IUPAC name of 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2S,4R)-2-[5-(6-bromo-2-pyridinyl)-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]ethanone (CID 126643195) is 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2S,4R)-2-[5-(6-bromo-2-pyridinyl)-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]ethanone.

What is the SMILES notation for 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2S,4R)-2-[5-(6-bromo-2-pyridinyl)-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]ethanone?

The canonical SMILES for 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2S,4R)-2-[5-(6-bromo-2-pyridinyl)-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]ethanone is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2c2ncc(-c3cccc(Br)n3)[nH]2)c2ccc(-c3cnc(C)nc3)cc12.

What is the InChIKey of 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2S,4R)-2-[5-(6-bromo-2-pyridinyl)-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]ethanone?

The InChIKey is KWFQMEQCVDMPIR-DVECYGJZSA-N. The full InChI is InChI=1S/C28H24BrFN8O2/c1-15(39)27-20-8-17(18-10-31-16(2)32-11-18)6-7-23(20)38(36-27)14-26(40)37-13-19(30)9-24(37)28-33-12-22(35-28)21-4-3-5-25(29)34-21/h3-8,10-12,19,24H,9,13-14H2,1-2H3,(H,33,35)/t19-,24+/m1/s1.

What are the key properties of 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2S,4R)-2-[5-(6-bromo-2-pyridinyl)-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]ethanone?

2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2S,4R)-2-[5-(6-bromo-2-pyridinyl)-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]ethanone has a molecular weight of 603.46 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2S,4R)-2-[5-(6-bromo-2-pyridinyl)-1H-imidazol-2-yl]-4-fluoropyrrolidin-1-yl]ethanone is sourced from PubChem (CID 126643195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).