2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-N-(6-bromo-5-fluoro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;hydrochloride

C₅₂H₄₇Br₂ClF₄N₁₄O₉ — CID 158814755

About 2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-N-(6-bromo-5-fluoro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;hydrochloride

2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-N-(6-bromo-5-fluoro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;hydrochloride (PubChem CID 158814755) has the molecular formula C₅₂H₄₇Br₂ClF₄N₁₄O₉ and a molecular weight of 1283.29 g/mol. Its IUPAC name is 2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-N-(6-bromo-5-fluoro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: 2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-N-(6-bromo-5-fluoro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;hydrochloride
• PubChem CID: 158814755
• Molecular Formula: C₅₂H₄₇Br₂ClF₄N₁₄O₉
• Molecular Weight: 1283.29 g/mol
• Exact Mass: 1280.16
• IUPAC Name: 2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-N-(6-bromo-5-fluoro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;hydrochloride
• SMILES: CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ccc(F)c(Br)n2)c2ccc(Oc3ncc(C)cn3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(Oc3ncc(C)cn3)cc12.Cl.O=C(Nc1ccc(F)c(Br)n1)[C@@H]1C[C@@H](F)CN1
• InChI: InChI=1S/C26H22BrF2N7O4.C16H14N4O4.C10H10BrF2N3O.ClH/c1-13-9-30-26(31-10-13)40-16-3-5-19-17(8-16)23(14(2)37)34-36(19)12-22(38)35-11-15(28)7-20(35)25(39)33-21-6-4-18(29)24(27)32-21;1-9-6-17-16(18-7-9)24-11-3-4-13-12(5-11)15(10(2)21)19-20(13)8-14(22)23;11-9-6(13)1-2-8(15-9)16-10(17)7-3-5(12)4-14-7;/h3-6,8-10,15,20H,7,11-12H2,1-2H3,(H,32,33,39);3-7H,8H2,1-2H3,(H,22,23);1-2,5,7,14H,3-4H2,(H,15,16,17);1H/t15-,20+;;5-,7+;/m1.1./s1
• InChIKey: FGVOKIPWHBPSOP-VSULANFLSA-N
• XLogP: 8.26
• TPSA: 293.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1283.29
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

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-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-N-(6-bromo-5-fluoro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;hydrochloride?

The IUPAC name of 2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-N-(6-bromo-5-fluoro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;hydrochloride (CID 158814755) is 2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-N-(6-bromo-5-fluoro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;hydrochloride.

What is the SMILES notation for 2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-N-(6-bromo-5-fluoro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;hydrochloride?

The canonical SMILES for 2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-N-(6-bromo-5-fluoro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;hydrochloride is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ccc(F)c(Br)n2)c2ccc(Oc3ncc(C)cn3)cc12.CC(=O)c1nn(CC(=O)O)c2ccc(Oc3ncc(C)cn3)cc12.Cl.O=C(Nc1ccc(F)c(Br)n1)[C@@H]1C[C@@H](F)CN1.

What is the InChIKey of 2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-N-(6-bromo-5-fluoro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;hydrochloride?

The InChIKey is FGVOKIPWHBPSOP-VSULANFLSA-N. The full InChI is InChI=1S/C26H22BrF2N7O4.C16H14N4O4.C10H10BrF2N3O.ClH/c1-13-9-30-26(31-10-13)40-16-3-5-19-17(8-16)23(14(2)37)34-36(19)12-22(38)35-11-15(28)7-20(35)25(39)33-21-6-4-18(29)24(27)32-21;1-9-6-17-16(18-7-9)24-11-3-4-13-12(5-11)15(10(2)21)19-20(13)8-14(22)23;11-9-6(13)1-2-8(15-9)16-10(17)7-3-5(12)4-14-7;/h3-6,8-10,15,20H,7,11-12H2,1-2H3,(H,32,33,39);3-7H,8H2,1-2H3,(H,22,23);1-2,5,7,14H,3-4H2,(H,15,16,17);1H/t15-,20+;;5-,7+;/m1.1./s1.

What are the key properties of 2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-N-(6-bromo-5-fluoro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;hydrochloride?

2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-N-(6-bromo-5-fluoro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 1283.29 g/mol, XLogP of 8.26, 14 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetic acid;(2S,4R)-1-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromo-5-fluoro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-N-(6-bromo-5-fluoro-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 158814755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158814755 — identifiers, structure, computed properties (public domain)

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