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

C27H22BrFN8O3 — CID 126623474

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

(2S,4R)-1-[2-(3-acetyl-5-imidazo[1,2-a]pyrimidin-3-ylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126623474) 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-a]pyrimidin-3-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-a]pyrimidin-3-ylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
• PubChem CID: 126623474
• 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-a]pyrimidin-3-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(-c3cnc4ncccn34)cc12
• InChI: InChI=1S/C27H22BrFN8O3/c1-15(38)25-18-10-16(21-12-31-27-30-8-3-9-35(21)27)6-7-19(18)37(34-25)14-24(39)36-13-17(29)11-20(36)26(40)33-23-5-2-4-22(28)32-23/h2-10,12,17,20H,11,13-14H2,1H3,(H,32,33,40)/t17-,20+/m1/s1
• InChIKey: ALQPWTUFISFGQB-XLIONFOSSA-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-a]pyrimidin-3-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-a]pyrimidin-3-ylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (CID 126623474) is (2S,4R)-1-[2-(3-acetyl-5-imidazo[1,2-a]pyrimidin-3-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-a]pyrimidin-3-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-a]pyrimidin-3-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(-c3cnc4ncccn34)cc12.

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

The InChIKey is ALQPWTUFISFGQB-XLIONFOSSA-N. The full InChI is InChI=1S/C27H22BrFN8O3/c1-15(38)25-18-10-16(21-12-31-27-30-8-3-9-35(21)27)6-7-19(18)37(34-25)14-24(39)36-13-17(29)11-20(36)26(40)33-23-5-2-4-22(28)32-23/h2-10,12,17,20H,11,13-14H2,1H3,(H,32,33,40)/t17-,20+/m1/s1.

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

(2S,4R)-1-[2-(3-acetyl-5-imidazo[1,2-a]pyrimidin-3-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-a]pyrimidin-3-ylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126623474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).