2-[3-acetyl-6-methyl-5-(6-methyl-3-pyridinyl)indazol-1-yl]acetic acid;1-[(2S,4R)-1-[2-[3-acetyl-6-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(6-bromo-2-pyridinyl)ethanone;2-(6-bromo-2-pyridinyl)-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone;tert-butyl 2-[3-acetyl-6-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetate;tert-butyl (2S,4R)-2-[2-(6-bromo-2-pyridinyl)acetyl]-4-fluoropyrrolidine-1-carboxylate

C94H99Br3F3N17O13 — CID 158628047

About 2-[3-acetyl-6-methyl-5-(6-methyl-3-pyridinyl)indazol-1-yl]acetic acid;1-[(2S,4R)-1-[2-[3-acetyl-6-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(6-bromo-2-pyridinyl)ethanone;2-(6-bromo-2-pyridinyl)-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone;tert-butyl 2-[3-acetyl-6-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetate;tert-butyl (2S,4R)-2-[2-(6-bromo-2-pyridinyl)acetyl]-4-fluoropyrrolidine-1-carboxylate

2-[3-acetyl-6-methyl-5-(6-methyl-3-pyridinyl)indazol-1-yl]acetic acid;1-[(2S,4R)-1-[2-[3-acetyl-6-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(6-bromo-2-pyridinyl)ethanone;2-(6-bromo-2-pyridinyl)-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone;tert-butyl 2-[3-acetyl-6-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetate;tert-butyl (2S,4R)-2-[2-(6-bromo-2-pyridinyl)acetyl]-4-fluoropyrrolidine-1-carboxylate (PubChem CID 158628047) has the molecular formula C94H99Br3F3N17O13 and a molecular weight of 1971.64 g/mol. Its IUPAC name is 2-[3-acetyl-6-methyl-5-(6-methyl-3-pyridinyl)indazol-1-yl]acetic acid;1-[(2S,4R)-1-[2-[3-acetyl-6-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(6-bromo-2-pyridinyl)ethanone;2-(6-bromo-2-pyridinyl)-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone;tert-butyl 2-[3-acetyl-6-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetate;tert-butyl (2S,4R)-2-[2-(6-bromo-2-pyridinyl)acetyl]-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: 2-[3-acetyl-6-methyl-5-(6-methyl-3-pyridinyl)indazol-1-yl]acetic acid;1-[(2S,4R)-1-[2-[3-acetyl-6-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(6-bromo-2-pyridinyl)ethanone;2-(6-bromo-2-pyridinyl)-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone;tert-butyl 2-[3-acetyl-6-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetate;tert-butyl (2S,4R)-2-[2-(6-bromo-2-pyridinyl)acetyl]-4-fluoropyrrolidine-1-carboxylate
• PubChem CID: 158628047
• Molecular Formula: C94H99Br3F3N17O13
• Molecular Weight: 1971.64 g/mol
• Exact Mass: 1967.51
• IUPAC Name: 2-[3-acetyl-6-methyl-5-(6-methyl-3-pyridinyl)indazol-1-yl]acetic acid;1-[(2S,4R)-1-[2-[3-acetyl-6-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(6-bromo-2-pyridinyl)ethanone;2-(6-bromo-2-pyridinyl)-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone;tert-butyl 2-[3-acetyl-6-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetate;tert-butyl (2S,4R)-2-[2-(6-bromo-2-pyridinyl)acetyl]-4-fluoropyrrolidine-1-carboxylate
• SMILES: CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Cc2cccc(Br)n2)c2cc(C)c(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)O)c2cc(C)c(-c3ccc(C)nc3)cc12.CC(=O)c1nn(CC(=O)OC(C)(C)C)c2cc(C)c(-c3cnc(C)nc3)cc12.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)Cc1cccc(Br)n1.O=C(Cc1cccc(Br)n1)[C@@H]1C[C@@H](F)CN1
• InChI: InChI=1S/C28H26BrFN6O3.C21H24N4O3.C18H17N3O3.C16H20BrFN2O3.C11H12BrFN2O/c1-15-7-23-22(10-21(15)18-11-31-17(3)32-12-18)28(16(2)37)34-36(23)14-27(39)35-13-19(30)8-24(35)25(38)9-20-5-4-6-26(29)33-20;1-12-7-18-17(8-16(12)15-9-22-14(3)23-10-15)20(13(2)26)24-25(18)11-19(27)28-21(4,5)6;1-10-6-16-15(7-14(10)13-5-4-11(2)19-8-13)18(12(3)22)20-21(16)9-17(23)24;1-16(2,3)23-15(22)20-9-10(18)7-12(20)13(21)8-11-5-4-6-14(17)19-11;12-11-3-1-2-8(15-11)5-10(16)9-4-7(13)6-14-9/h4-7,10-12,19,24H,8-9,13-14H2,1-3H3;7-10H,11H2,1-6H3;4-8H,9H2,1-3H3,(H,23,24);4-6,10,12H,7-9H2,1-3H3;1-3,7,9,14H,4-6H2/t19-,24+;;;10-,12+;7-,9+/m1..11/s1
• InChIKey: HYVMKVZFLAMKSZ-FKMVYXSWSA-N
• XLogP: 15.84
• TPSA: 384.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 27
• Rotatable Bonds: 21
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1971.64
LogP ≤ 5	15.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	27

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-6-methyl-5-(6-methyl-3-pyridinyl)indazol-1-yl]acetic acid;1-[(2S,4R)-1-[2-[3-acetyl-6-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(6-bromo-2-pyridinyl)ethanone;2-(6-bromo-2-pyridinyl)-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone;tert-butyl 2-[3-acetyl-6-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetate;tert-butyl (2S,4R)-2-[2-(6-bromo-2-pyridinyl)acetyl]-4-fluoropyrrolidine-1-carboxylate?

The IUPAC name of 2-[3-acetyl-6-methyl-5-(6-methyl-3-pyridinyl)indazol-1-yl]acetic acid;1-[(2S,4R)-1-[2-[3-acetyl-6-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(6-bromo-2-pyridinyl)ethanone;2-(6-bromo-2-pyridinyl)-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone;tert-butyl 2-[3-acetyl-6-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetate;tert-butyl (2S,4R)-2-[2-(6-bromo-2-pyridinyl)acetyl]-4-fluoropyrrolidine-1-carboxylate (CID 158628047) is 2-[3-acetyl-6-methyl-5-(6-methyl-3-pyridinyl)indazol-1-yl]acetic acid;1-[(2S,4R)-1-[2-[3-acetyl-6-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(6-bromo-2-pyridinyl)ethanone;2-(6-bromo-2-pyridinyl)-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone;tert-butyl 2-[3-acetyl-6-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetate;tert-butyl (2S,4R)-2-[2-(6-bromo-2-pyridinyl)acetyl]-4-fluoropyrrolidine-1-carboxylate.

What is the SMILES notation for 2-[3-acetyl-6-methyl-5-(6-methyl-3-pyridinyl)indazol-1-yl]acetic acid;1-[(2S,4R)-1-[2-[3-acetyl-6-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(6-bromo-2-pyridinyl)ethanone;2-(6-bromo-2-pyridinyl)-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone;tert-butyl 2-[3-acetyl-6-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetate;tert-butyl (2S,4R)-2-[2-(6-bromo-2-pyridinyl)acetyl]-4-fluoropyrrolidine-1-carboxylate?

The canonical SMILES for 2-[3-acetyl-6-methyl-5-(6-methyl-3-pyridinyl)indazol-1-yl]acetic acid;1-[(2S,4R)-1-[2-[3-acetyl-6-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(6-bromo-2-pyridinyl)ethanone;2-(6-bromo-2-pyridinyl)-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone;tert-butyl 2-[3-acetyl-6-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetate;tert-butyl (2S,4R)-2-[2-(6-bromo-2-pyridinyl)acetyl]-4-fluoropyrrolidine-1-carboxylate is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Cc2cccc(Br)n2)c2cc(C)c(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)O)c2cc(C)c(-c3ccc(C)nc3)cc12.CC(=O)c1nn(CC(=O)OC(C)(C)C)c2cc(C)c(-c3cnc(C)nc3)cc12.CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)Cc1cccc(Br)n1.O=C(Cc1cccc(Br)n1)[C@@H]1C[C@@H](F)CN1.

What is the InChIKey of 2-[3-acetyl-6-methyl-5-(6-methyl-3-pyridinyl)indazol-1-yl]acetic acid;1-[(2S,4R)-1-[2-[3-acetyl-6-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(6-bromo-2-pyridinyl)ethanone;2-(6-bromo-2-pyridinyl)-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone;tert-butyl 2-[3-acetyl-6-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetate;tert-butyl (2S,4R)-2-[2-(6-bromo-2-pyridinyl)acetyl]-4-fluoropyrrolidine-1-carboxylate?

The InChIKey is HYVMKVZFLAMKSZ-FKMVYXSWSA-N. The full InChI is InChI=1S/C28H26BrFN6O3.C21H24N4O3.C18H17N3O3.C16H20BrFN2O3.C11H12BrFN2O/c1-15-7-23-22(10-21(15)18-11-31-17(3)32-12-18)28(16(2)37)34-36(23)14-27(39)35-13-19(30)8-24(35)25(38)9-20-5-4-6-26(29)33-20;1-12-7-18-17(8-16(12)15-9-22-14(3)23-10-15)20(13(2)26)24-25(18)11-19(27)28-21(4,5)6;1-10-6-16-15(7-14(10)13-5-4-11(2)19-8-13)18(12(3)22)20-21(16)9-17(23)24;1-16(2,3)23-15(22)20-9-10(18)7-12(20)13(21)8-11-5-4-6-14(17)19-11;12-11-3-1-2-8(15-11)5-10(16)9-4-7(13)6-14-9/h4-7,10-12,19,24H,8-9,13-14H2,1-3H3;7-10H,11H2,1-6H3;4-8H,9H2,1-3H3,(H,23,24);4-6,10,12H,7-9H2,1-3H3;1-3,7,9,14H,4-6H2/t19-,24+;;;10-,12+;7-,9+/m1..11/s1.

What are the key properties of 2-[3-acetyl-6-methyl-5-(6-methyl-3-pyridinyl)indazol-1-yl]acetic acid;1-[(2S,4R)-1-[2-[3-acetyl-6-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(6-bromo-2-pyridinyl)ethanone;2-(6-bromo-2-pyridinyl)-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone;tert-butyl 2-[3-acetyl-6-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetate;tert-butyl (2S,4R)-2-[2-(6-bromo-2-pyridinyl)acetyl]-4-fluoropyrrolidine-1-carboxylate?

2-[3-acetyl-6-methyl-5-(6-methyl-3-pyridinyl)indazol-1-yl]acetic acid;1-[(2S,4R)-1-[2-[3-acetyl-6-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(6-bromo-2-pyridinyl)ethanone;2-(6-bromo-2-pyridinyl)-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone;tert-butyl 2-[3-acetyl-6-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetate;tert-butyl (2S,4R)-2-[2-(6-bromo-2-pyridinyl)acetyl]-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 1971.64 g/mol, XLogP of 15.84, 21 rotatable bonds, 2 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-acetyl-6-methyl-5-(6-methyl-3-pyridinyl)indazol-1-yl]acetic acid;1-[(2S,4R)-1-[2-[3-acetyl-6-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(6-bromo-2-pyridinyl)ethanone;2-(6-bromo-2-pyridinyl)-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone;tert-butyl 2-[3-acetyl-6-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetate;tert-butyl (2S,4R)-2-[2-(6-bromo-2-pyridinyl)acetyl]-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 158628047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).