2-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazol-6-yl]oxyethyl methanesulfonate;(2S,4R)-1-[2-[3-acetyl-6-[2-(dimethylamino)ethoxy]-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-6-(2-hydroxyethoxy)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide

C87H88Br3F3N22O16S — CID 159390713

About 2-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazol-6-yl]oxyethyl methanesulfonate;(2S,4R)-1-[2-[3-acetyl-6-[2-(dimethylamino)ethoxy]-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-6-(2-hydroxyethoxy)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide

2-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazol-6-yl]oxyethyl methanesulfonate;(2S,4R)-1-[2-[3-acetyl-6-[2-(dimethylamino)ethoxy]-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-6-(2-hydroxyethoxy)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 159390713) has the molecular formula C87H88Br3F3N22O16S and a molecular weight of 2026.57 g/mol. Its IUPAC name is 2-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazol-6-yl]oxyethyl methanesulfonate;(2S,4R)-1-[2-[3-acetyl-6-[2-(dimethylamino)ethoxy]-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-6-(2-hydroxyethoxy)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 2-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazol-6-yl]oxyethyl methanesulfonate;(2S,4R)-1-[2-[3-acetyl-6-[2-(dimethylamino)ethoxy]-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-6-(2-hydroxyethoxy)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
• PubChem CID: 159390713
• Molecular Formula: C87H88Br3F3N22O16S
• Molecular Weight: 2026.57 g/mol
• Exact Mass: 2022.40
• IUPAC Name: 2-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazol-6-yl]oxyethyl methanesulfonate;(2S,4R)-1-[2-[3-acetyl-6-[2-(dimethylamino)ethoxy]-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-6-(2-hydroxyethoxy)-5-(2-methylpyrimidin-5-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)c2cc(OCCN(C)C)c(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2cc(OCCO)c(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2cc(OCCOS(C)(=O)=O)c(-c3cnc(C)nc3)cc12
• InChI: InChI=1S/C30H32BrFN8O4.C29H29BrFN7O7S.C28H27BrFN7O5/c1-17(41)29-22-11-21(19-13-33-18(2)34-14-19)25(44-9-8-38(3)4)12-23(22)40(37-29)16-28(42)39-15-20(32)10-24(39)30(43)36-27-7-5-6-26(31)35-27;1-16(39)28-21-10-20(18-12-32-17(2)33-13-18)24(44-7-8-45-46(3,42)43)11-22(21)38(36-28)15-27(40)37-14-19(31)9-23(37)29(41)35-26-6-4-5-25(30)34-26;1-15(39)27-20-9-19(17-11-31-16(2)32-12-17)23(42-7-6-38)10-21(20)37(35-27)14-26(40)36-13-18(30)8-22(36)28(41)34-25-5-3-4-24(29)33-25/h5-7,11-14,20,24H,8-10,15-16H2,1-4H3,(H,35,36,43);4-6,10-13,19,23H,7-9,14-15H2,1-3H3,(H,34,35,41);3-5,9-12,18,22,38H,6-8,13-14H2,1-2H3,(H,33,34,41)/t20-,24+;19-,23+;18-,22+/m111/s1
• InChIKey: LMBPGQZUHRHGIA-HLNJSROPSA-N
• XLogP: 9.89
• TPSA: 463.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 32
• Rotatable Bonds: 30
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2026.57
LogP ≤ 5	9.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazol-6-yl]oxyethyl methanesulfonate;(2S,4R)-1-[2-[3-acetyl-6-[2-(dimethylamino)ethoxy]-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-6-(2-hydroxyethoxy)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?

The IUPAC name of 2-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazol-6-yl]oxyethyl methanesulfonate;(2S,4R)-1-[2-[3-acetyl-6-[2-(dimethylamino)ethoxy]-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-6-(2-hydroxyethoxy)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide (CID 159390713) is 2-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazol-6-yl]oxyethyl methanesulfonate;(2S,4R)-1-[2-[3-acetyl-6-[2-(dimethylamino)ethoxy]-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-6-(2-hydroxyethoxy)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide.

What is the SMILES notation for 2-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazol-6-yl]oxyethyl methanesulfonate;(2S,4R)-1-[2-[3-acetyl-6-[2-(dimethylamino)ethoxy]-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-6-(2-hydroxyethoxy)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?

The canonical SMILES for 2-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazol-6-yl]oxyethyl methanesulfonate;(2S,4R)-1-[2-[3-acetyl-6-[2-(dimethylamino)ethoxy]-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-6-(2-hydroxyethoxy)-5-(2-methylpyrimidin-5-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)c2cc(OCCN(C)C)c(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2cc(OCCO)c(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2cc(OCCOS(C)(=O)=O)c(-c3cnc(C)nc3)cc12.

What is the InChIKey of 2-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazol-6-yl]oxyethyl methanesulfonate;(2S,4R)-1-[2-[3-acetyl-6-[2-(dimethylamino)ethoxy]-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-6-(2-hydroxyethoxy)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?

The InChIKey is LMBPGQZUHRHGIA-HLNJSROPSA-N. The full InChI is InChI=1S/C30H32BrFN8O4.C29H29BrFN7O7S.C28H27BrFN7O5/c1-17(41)29-22-11-21(19-13-33-18(2)34-14-19)25(44-9-8-38(3)4)12-23(22)40(37-29)16-28(42)39-15-20(32)10-24(39)30(43)36-27-7-5-6-26(31)35-27;1-16(39)28-21-10-20(18-12-32-17(2)33-13-18)24(44-7-8-45-46(3,42)43)11-22(21)38(36-28)15-27(40)37-14-19(31)9-23(37)29(41)35-26-6-4-5-25(30)34-26;1-15(39)27-20-9-19(17-11-31-16(2)32-12-17)23(42-7-6-38)10-21(20)37(35-27)14-26(40)36-13-18(30)8-22(36)28(41)34-25-5-3-4-24(29)33-25/h5-7,11-14,20,24H,8-10,15-16H2,1-4H3,(H,35,36,43);4-6,10-13,19,23H,7-9,14-15H2,1-3H3,(H,34,35,41);3-5,9-12,18,22,38H,6-8,13-14H2,1-2H3,(H,33,34,41)/t20-,24+;19-,23+;18-,22+/m111/s1.

What are the key properties of 2-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazol-6-yl]oxyethyl methanesulfonate;(2S,4R)-1-[2-[3-acetyl-6-[2-(dimethylamino)ethoxy]-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-6-(2-hydroxyethoxy)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide?

2-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazol-6-yl]oxyethyl methanesulfonate;(2S,4R)-1-[2-[3-acetyl-6-[2-(dimethylamino)ethoxy]-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-6-(2-hydroxyethoxy)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 2026.57 g/mol, XLogP of 9.89, 30 rotatable bonds, 4 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazol-6-yl]oxyethyl methanesulfonate;(2S,4R)-1-[2-[3-acetyl-6-[2-(dimethylamino)ethoxy]-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-6-(2-hydroxyethoxy)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 159390713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).