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

C25H22BrFN8O3 — CID 126643009

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

(2S,4R)-1-[2-[3-acetyl-5-(2-aminopyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126643009) has the molecular formula C25H22BrFN8O3 and a molecular weight of 581.41 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-aminopyrimidin-5-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-(2-aminopyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
• PubChem CID: 126643009
• Molecular Formula: C25H22BrFN8O3
• Molecular Weight: 581.41 g/mol
• Exact Mass: 580.10
• IUPAC Name: (2S,4R)-1-[2-[3-acetyl-5-(2-aminopyrimidin-5-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(-c3cnc(N)nc3)cc12
• InChI: InChI=1S/C25H22BrFN8O3/c1-13(36)23-17-7-14(15-9-29-25(28)30-10-15)5-6-18(17)35(33-23)12-22(37)34-11-16(27)8-19(34)24(38)32-21-4-2-3-20(26)31-21/h2-7,9-10,16,19H,8,11-12H2,1H3,(H2,28,29,30)(H,31,32,38)/t16-,19+/m1/s1
• InChIKey: XSODZDKXBFADNJ-APWZRJJASA-N
• XLogP: 3.01
• TPSA: 148.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.41
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	2
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-(2-aminopyrimidin-5-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-(2-aminopyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (CID 126643009) is (2S,4R)-1-[2-[3-acetyl-5-(2-aminopyrimidin-5-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-(2-aminopyrimidin-5-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-(2-aminopyrimidin-5-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(-c3cnc(N)nc3)cc12.

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

The InChIKey is XSODZDKXBFADNJ-APWZRJJASA-N. The full InChI is InChI=1S/C25H22BrFN8O3/c1-13(36)23-17-7-14(15-9-29-25(28)30-10-15)5-6-18(17)35(33-23)12-22(37)34-11-16(27)8-19(34)24(38)32-21-4-2-3-20(26)31-21/h2-7,9-10,16,19H,8,11-12H2,1H3,(H2,28,29,30)(H,31,32,38)/t16-,19+/m1/s1.

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

(2S,4R)-1-[2-[3-acetyl-5-(2-aminopyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 581.41 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[3-acetyl-5-(2-aminopyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126643009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).