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

C31H30BrFN8O3 — CID 126623401

About (2S,4R)-1-[2-[3-acetyl-5-(2-tert-butylpyrazolo[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-tert-butylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126623401) has the molecular formula C31H30BrFN8O3 and a molecular weight of 661.54 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-tert-butylpyrazolo[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-tert-butylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
• PubChem CID: 126623401
• Molecular Formula: C31H30BrFN8O3
• Molecular Weight: 661.54 g/mol
• Exact Mass: 660.16
• IUPAC Name: (2S,4R)-1-[2-[3-acetyl-5-(2-tert-butylpyrazolo[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(C)(C)C)nn4c3)cc12
• InChI: InChI=1S/C31H30BrFN8O3/c1-17(42)29-21-10-18(19-13-34-27-12-24(31(2,3)4)37-41(27)14-19)8-9-22(21)40(38-29)16-28(43)39-15-20(33)11-23(39)30(44)36-26-7-5-6-25(32)35-26/h5-10,12-14,20,23H,11,15-16H2,1-4H3,(H,35,36,44)/t20-,23+/m1/s1
• InChIKey: RKEWSTIDCRBRCT-OFNKIYASSA-N
• XLogP: 4.98
• 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	661.54
LogP ≤ 5	4.98
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-tert-butylpyrazolo[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-tert-butylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (CID 126623401) is (2S,4R)-1-[2-[3-acetyl-5-(2-tert-butylpyrazolo[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-tert-butylpyrazolo[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-tert-butylpyrazolo[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(C)(C)C)nn4c3)cc12.

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

The InChIKey is RKEWSTIDCRBRCT-OFNKIYASSA-N. The full InChI is InChI=1S/C31H30BrFN8O3/c1-17(42)29-21-10-18(19-13-34-27-12-24(31(2,3)4)37-41(27)14-19)8-9-22(21)40(38-29)16-28(43)39-15-20(33)11-23(39)30(44)36-26-7-5-6-25(32)35-26/h5-10,12-14,20,23H,11,15-16H2,1-4H3,(H,35,36,44)/t20-,23+/m1/s1.

What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(2-tert-butylpyrazolo[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-tert-butylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 661.54 g/mol, XLogP of 4.98, 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-tert-butylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126623401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).