2-[3-acetyl-7-methoxycarbonyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;2-(6-bromo-2-pyridinyl)-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone;methyl 3-acetyl-1-[2-[(2S,4R)-2-[2-(6-bromo-2-pyridinyl)acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-7-carboxylate;methyl 3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-7-carboxylate

C80H78Br2F2N16O16 — CID 159636835

About 2-[3-acetyl-7-methoxycarbonyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;2-(6-bromo-2-pyridinyl)-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone;methyl 3-acetyl-1-[2-[(2S,4R)-2-[2-(6-bromo-2-pyridinyl)acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-7-carboxylate;methyl 3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-7-carboxylate

2-[3-acetyl-7-methoxycarbonyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;2-(6-bromo-2-pyridinyl)-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone;methyl 3-acetyl-1-[2-[(2S,4R)-2-[2-(6-bromo-2-pyridinyl)acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-7-carboxylate;methyl 3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-7-carboxylate (PubChem CID 159636835) has the molecular formula C80H78Br2F2N16O16 and a molecular weight of 1717.40 g/mol. Its IUPAC name is 2-[3-acetyl-7-methoxycarbonyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;2-(6-bromo-2-pyridinyl)-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone;methyl 3-acetyl-1-[2-[(2S,4R)-2-[2-(6-bromo-2-pyridinyl)acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-7-carboxylate;methyl 3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-7-carboxylate.

Molecular Properties

• Compound Name: 2-[3-acetyl-7-methoxycarbonyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;2-(6-bromo-2-pyridinyl)-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone;methyl 3-acetyl-1-[2-[(2S,4R)-2-[2-(6-bromo-2-pyridinyl)acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-7-carboxylate;methyl 3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-7-carboxylate
• PubChem CID: 159636835
• Molecular Formula: C80H78Br2F2N16O16
• Molecular Weight: 1717.40 g/mol
• Exact Mass: 1714.41
• IUPAC Name: 2-[3-acetyl-7-methoxycarbonyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;2-(6-bromo-2-pyridinyl)-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone;methyl 3-acetyl-1-[2-[(2S,4R)-2-[2-(6-bromo-2-pyridinyl)acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-7-carboxylate;methyl 3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-7-carboxylate
• SMILES: COC(=O)c1cc(-c2cnc(C)nc2)cc2c(C(C)=O)nn(CC(=O)N3C[C@H](F)C[C@H]3C(=O)Cc3cccc(Br)n3)c12.COC(=O)c1cc(-c2cnc(C)nc2)cc2c(C(C)=O)nn(CC(=O)O)c12.COC(=O)c1cc(-c2cnc(C)nc2)cc2c(C(C)=O)nn(CC(=O)OC(C)(C)C)c12.O=C(Cc1cccc(Br)n1)[C@@H]1C[C@@H](F)CN1
• InChI: InChI=1S/C29H26BrFN6O5.C22H24N4O5.C18H16N4O5.C11H12BrFN2O/c1-15(38)27-21-7-17(18-11-32-16(2)33-12-18)8-22(29(41)42-3)28(21)37(35-27)14-26(40)36-13-19(31)9-23(36)24(39)10-20-5-4-6-25(30)34-20;1-12(27)19-16-7-14(15-9-23-13(2)24-10-15)8-17(21(29)30-6)20(16)26(25-19)11-18(28)31-22(3,4)5;1-9(23)16-13-4-11(12-6-19-10(2)20-7-12)5-14(18(26)27-3)17(13)22(21-16)8-15(24)25;12-11-3-1-2-8(15-11)5-10(16)9-4-7(13)6-14-9/h4-8,11-12,19,23H,9-10,13-14H2,1-3H3;7-10H,11H2,1-6H3;4-7H,8H2,1-3H3,(H,24,25);1-3,7,9,14H,4-6H2/t19-,23+;;;7-,9+/m1..1/s1
• InChIKey: MPVSVHHULBITSJ-DKLGDBCSSA-N
• XLogP: 10.36
• TPSA: 416.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 30
• Rotatable Bonds: 21
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1717.40
LogP ≤ 5	10.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-acetyl-7-methoxycarbonyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;2-(6-bromo-2-pyridinyl)-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone;methyl 3-acetyl-1-[2-[(2S,4R)-2-[2-(6-bromo-2-pyridinyl)acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-7-carboxylate;methyl 3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-7-carboxylate?

The IUPAC name of 2-[3-acetyl-7-methoxycarbonyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;2-(6-bromo-2-pyridinyl)-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone;methyl 3-acetyl-1-[2-[(2S,4R)-2-[2-(6-bromo-2-pyridinyl)acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-7-carboxylate;methyl 3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-7-carboxylate (CID 159636835) is 2-[3-acetyl-7-methoxycarbonyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;2-(6-bromo-2-pyridinyl)-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone;methyl 3-acetyl-1-[2-[(2S,4R)-2-[2-(6-bromo-2-pyridinyl)acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-7-carboxylate;methyl 3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-7-carboxylate.

What is the SMILES notation for 2-[3-acetyl-7-methoxycarbonyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;2-(6-bromo-2-pyridinyl)-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone;methyl 3-acetyl-1-[2-[(2S,4R)-2-[2-(6-bromo-2-pyridinyl)acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-7-carboxylate;methyl 3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-7-carboxylate?

The canonical SMILES for 2-[3-acetyl-7-methoxycarbonyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;2-(6-bromo-2-pyridinyl)-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone;methyl 3-acetyl-1-[2-[(2S,4R)-2-[2-(6-bromo-2-pyridinyl)acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-7-carboxylate;methyl 3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-7-carboxylate is COC(=O)c1cc(-c2cnc(C)nc2)cc2c(C(C)=O)nn(CC(=O)N3C[C@H](F)C[C@H]3C(=O)Cc3cccc(Br)n3)c12.COC(=O)c1cc(-c2cnc(C)nc2)cc2c(C(C)=O)nn(CC(=O)O)c12.COC(=O)c1cc(-c2cnc(C)nc2)cc2c(C(C)=O)nn(CC(=O)OC(C)(C)C)c12.O=C(Cc1cccc(Br)n1)[C@@H]1C[C@@H](F)CN1.

What is the InChIKey of 2-[3-acetyl-7-methoxycarbonyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;2-(6-bromo-2-pyridinyl)-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone;methyl 3-acetyl-1-[2-[(2S,4R)-2-[2-(6-bromo-2-pyridinyl)acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-7-carboxylate;methyl 3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-7-carboxylate?

The InChIKey is MPVSVHHULBITSJ-DKLGDBCSSA-N. The full InChI is InChI=1S/C29H26BrFN6O5.C22H24N4O5.C18H16N4O5.C11H12BrFN2O/c1-15(38)27-21-7-17(18-11-32-16(2)33-12-18)8-22(29(41)42-3)28(21)37(35-27)14-26(40)36-13-19(31)9-23(36)24(39)10-20-5-4-6-25(30)34-20;1-12(27)19-16-7-14(15-9-23-13(2)24-10-15)8-17(21(29)30-6)20(16)26(25-19)11-18(28)31-22(3,4)5;1-9(23)16-13-4-11(12-6-19-10(2)20-7-12)5-14(18(26)27-3)17(13)22(21-16)8-15(24)25;12-11-3-1-2-8(15-11)5-10(16)9-4-7(13)6-14-9/h4-8,11-12,19,23H,9-10,13-14H2,1-3H3;7-10H,11H2,1-6H3;4-7H,8H2,1-3H3,(H,24,25);1-3,7,9,14H,4-6H2/t19-,23+;;;7-,9+/m1..1/s1.

What are the key properties of 2-[3-acetyl-7-methoxycarbonyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;2-(6-bromo-2-pyridinyl)-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone;methyl 3-acetyl-1-[2-[(2S,4R)-2-[2-(6-bromo-2-pyridinyl)acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-7-carboxylate;methyl 3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-7-carboxylate?

2-[3-acetyl-7-methoxycarbonyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;2-(6-bromo-2-pyridinyl)-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone;methyl 3-acetyl-1-[2-[(2S,4R)-2-[2-(6-bromo-2-pyridinyl)acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-7-carboxylate;methyl 3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-7-carboxylate has a molecular weight of 1717.40 g/mol, XLogP of 10.36, 21 rotatable bonds, 2 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-acetyl-7-methoxycarbonyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetic acid;2-(6-bromo-2-pyridinyl)-1-[(2S,4R)-4-fluoropyrrolidin-2-yl]ethanone;methyl 3-acetyl-1-[2-[(2S,4R)-2-[2-(6-bromo-2-pyridinyl)acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-7-carboxylate;methyl 3-acetyl-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-7-carboxylate is sourced from PubChem (CID 159636835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).