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

C28H21BrF4N8O3 — CID 126643022

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

(2S,4R)-1-[2-[3-acetyl-5-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126643022) has the molecular formula C28H21BrF4N8O3 and a molecular weight of 673.43 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-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-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
• PubChem CID: 126643022
• Molecular Formula: C28H21BrF4N8O3
• Molecular Weight: 673.43 g/mol
• Exact Mass: 672.09
• IUPAC Name: (2S,4R)-1-[2-[3-acetyl-5-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-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(-c3cnc4cc(C(F)(F)F)nn4c3)cc12
• InChI: InChI=1S/C28H21BrF4N8O3/c1-14(42)26-18-7-15(16-10-34-24-9-21(28(31,32)33)37-41(24)11-16)5-6-19(18)40(38-26)13-25(43)39-12-17(30)8-20(39)27(44)36-23-4-2-3-22(29)35-23/h2-7,9-11,17,20H,8,12-13H2,1H3,(H,35,36,44)/t17-,20+/m1/s1
• InChIKey: UYYXWCJPXFBYFO-XLIONFOSSA-N
• XLogP: 4.70
• TPSA: 127.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	673.43
LogP ≤ 5	4.70
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-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-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-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (CID 126643022) is (2S,4R)-1-[2-[3-acetyl-5-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-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-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-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-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-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(-c3cnc4cc(C(F)(F)F)nn4c3)cc12.

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

The InChIKey is UYYXWCJPXFBYFO-XLIONFOSSA-N. The full InChI is InChI=1S/C28H21BrF4N8O3/c1-14(42)26-18-7-15(16-10-34-24-9-21(28(31,32)33)37-41(24)11-16)5-6-19(18)40(38-26)13-25(43)39-12-17(30)8-20(39)27(44)36-23-4-2-3-22(29)35-23/h2-7,9-11,17,20H,8,12-13H2,1H3,(H,35,36,44)/t17-,20+/m1/s1.

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

(2S,4R)-1-[2-[3-acetyl-5-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 673.43 g/mol, XLogP of 4.70, 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-[2-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-6-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126643022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).