(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-4-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2S,4R)-4-fluoro-2-[5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone

C83H77Br2F3N22O8 — CID 158862881

About (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-4-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2S,4R)-4-fluoro-2-[5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-4-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2S,4R)-4-fluoro-2-[5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone (PubChem CID 158862881) has the molecular formula C83H77Br2F3N22O8 and a molecular weight of 1727.48 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-4-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2S,4R)-4-fluoro-2-[5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-4-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2S,4R)-4-fluoro-2-[5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone
• PubChem CID: 158862881
• Molecular Formula: C83H77Br2F3N22O8
• Molecular Weight: 1727.48 g/mol
• Exact Mass: 1724.46
• IUPAC Name: (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-4-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2S,4R)-4-fluoro-2-[5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone
• SMILES: CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2nc(Br)ccc2C)c2ccc(-c3ccnc(C)n3)cc12.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2nc(Br)ccc2C)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2c2ncc(-c3cccc(C)n3)[nH]2)c2ccc(-c3cnc(C)nc3)cc12
• InChI: InChI=1S/C29H27FN8O2.2C27H25BrFN7O3/c1-16-5-4-6-23(34-16)24-13-33-29(35-24)26-10-21(30)14-37(26)27(40)15-38-25-8-7-19(20-11-31-18(3)32-12-20)9-22(25)28(36-38)17(2)39;1-14-4-7-23(28)32-26(14)33-27(39)22-9-19(29)12-35(22)24(38)13-36-21-6-5-17(18-10-30-16(3)31-11-18)8-20(21)25(34-36)15(2)37;1-14-4-7-23(28)32-26(14)33-27(39)22-11-18(29)12-35(22)24(38)13-36-21-6-5-17(20-8-9-30-16(3)31-20)10-19(21)25(34-36)15(2)37/h4-9,11-13,21,26H,10,14-15H2,1-3H3,(H,33,35);4-8,10-11,19,22H,9,12-13H2,1-3H3,(H,32,33,39);4-10,18,22H,11-13H2,1-3H3,(H,32,33,39)/t21-,26+;19-,22+;18-,22+/m111/s1
• InChIKey: JAWCLSXCGPHRIE-FXEHFOBASA-N
• XLogP: 12.51
• TPSA: 368.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 18
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1727.48
LogP ≤ 5	12.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

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-methylpyrimidin-4-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2S,4R)-4-fluoro-2-[5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone?

The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-4-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2S,4R)-4-fluoro-2-[5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone (CID 158862881) is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-4-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2S,4R)-4-fluoro-2-[5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone.

What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-4-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2S,4R)-4-fluoro-2-[5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone?

The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-4-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2S,4R)-4-fluoro-2-[5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2nc(Br)ccc2C)c2ccc(-c3ccnc(C)n3)cc12.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2nc(Br)ccc2C)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2c2ncc(-c3cccc(C)n3)[nH]2)c2ccc(-c3cnc(C)nc3)cc12.

What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-4-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2S,4R)-4-fluoro-2-[5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone?

The InChIKey is JAWCLSXCGPHRIE-FXEHFOBASA-N. The full InChI is InChI=1S/C29H27FN8O2.2C27H25BrFN7O3/c1-16-5-4-6-23(34-16)24-13-33-29(35-24)26-10-21(30)14-37(26)27(40)15-38-25-8-7-19(20-11-31-18(3)32-12-20)9-22(25)28(36-38)17(2)39;1-14-4-7-23(28)32-26(14)33-27(39)22-9-19(29)12-35(22)24(38)13-36-21-6-5-17(18-10-30-16(3)31-11-18)8-20(21)25(34-36)15(2)37;1-14-4-7-23(28)32-26(14)33-27(39)22-11-18(29)12-35(22)24(38)13-36-21-6-5-17(20-8-9-30-16(3)31-20)10-19(21)25(34-36)15(2)37/h4-9,11-13,21,26H,10,14-15H2,1-3H3,(H,33,35);4-8,10-11,19,22H,9,12-13H2,1-3H3,(H,32,33,39);4-10,18,22H,11-13H2,1-3H3,(H,32,33,39)/t21-,26+;19-,22+;18-,22+/m111/s1.

What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-4-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2S,4R)-4-fluoro-2-[5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone?

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-4-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2S,4R)-4-fluoro-2-[5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 1727.48 g/mol, XLogP of 12.51, 18 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-4-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]-1-[(2S,4R)-4-fluoro-2-[5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 158862881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).