(2S,4R)-1-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(1S,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1S,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(5-bromo-1-methylpyrazol-3-yl)ethanone

C108H100Br4F2N28O14 — CID 157479731

About (2S,4R)-1-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(1S,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1S,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(5-bromo-1-methylpyrazol-3-yl)ethanone

(2S,4R)-1-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(1S,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1S,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(5-bromo-1-methylpyrazol-3-yl)ethanone (PubChem CID 157479731) has the molecular formula C108H100Br4F2N28O14 and a molecular weight of 2371.78 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(1S,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1S,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(5-bromo-1-methylpyrazol-3-yl)ethanone.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(1S,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1S,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(5-bromo-1-methylpyrazol-3-yl)ethanone
• PubChem CID: 157479731
• Molecular Formula: C108H100Br4F2N28O14
• Molecular Weight: 2371.78 g/mol
• Exact Mass: 2366.47
• IUPAC Name: (2S,4R)-1-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(1S,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1S,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(5-bromo-1-methylpyrazol-3-yl)ethanone
• SMILES: CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Cc2cc(Br)n(C)n2)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)N2[C@H]3C[C@@]3(C)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)N2[C@H]3C[C@@]3(CO)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc(C)nc3)cc12.COc1ncc(-c2ccc3c(c2)c(C(C)=O)nn3CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)cn1
• InChI: InChI=1S/C28H26BrN7O4.C28H26BrN7O3.C26H23BrFN7O4.C26H25BrFN7O3/c1-15(38)26-19-8-17(18-11-30-16(2)31-12-18)6-7-20(19)35(34-26)13-25(39)36-21(9-28(14-37)10-22(28)36)27(40)33-24-5-3-4-23(29)32-24;1-15(37)26-19-9-17(18-12-30-16(2)31-13-18)7-8-20(19)35(34-26)14-25(38)36-21(10-28(3)11-22(28)36)27(39)33-24-6-4-5-23(29)32-24;1-14(36)24-18-8-15(16-10-29-26(39-2)30-11-16)6-7-19(18)35(33-24)13-23(37)34-12-17(28)9-20(34)25(38)32-22-5-3-4-21(27)31-22;1-14(36)26-20-6-16(17-10-29-15(2)30-11-17)4-5-21(20)35(32-26)13-25(38)34-12-18(28)7-22(34)23(37)8-19-9-24(27)33(3)31-19/h3-8,11-12,21-22,37H,9-10,13-14H2,1-2H3,(H,32,33,40);4-9,12-13,21-22H,10-11,14H2,1-3H3,(H,32,33,39);3-8,10-11,17,20H,9,12-13H2,1-2H3,(H,31,32,38);4-6,9-11,18,22H,7-8,12-13H2,1-3H3/t2*21-,22-,28+;17-,20+;18-,22+/m0011/s1
• InChIKey: BWAINQSXWCOMKK-HMWNESKSSA-N
• XLogP: 14.02
• TPSA: 514.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 35
• Rotatable Bonds: 27
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2371.78
LogP ≤ 5	14.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	35

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-methoxypyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(1S,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1S,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(5-bromo-1-methylpyrazol-3-yl)ethanone?

The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(1S,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1S,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(5-bromo-1-methylpyrazol-3-yl)ethanone (CID 157479731) is (2S,4R)-1-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(1S,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1S,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(5-bromo-1-methylpyrazol-3-yl)ethanone.

What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(1S,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1S,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(5-bromo-1-methylpyrazol-3-yl)ethanone?

The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(1S,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1S,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(5-bromo-1-methylpyrazol-3-yl)ethanone is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Cc2cc(Br)n(C)n2)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)N2[C@H]3C[C@@]3(C)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)N2[C@H]3C[C@@]3(CO)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc(C)nc3)cc12.COc1ncc(-c2ccc3c(c2)c(C(C)=O)nn3CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)cn1.

What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(1S,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1S,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(5-bromo-1-methylpyrazol-3-yl)ethanone?

The InChIKey is BWAINQSXWCOMKK-HMWNESKSSA-N. The full InChI is InChI=1S/C28H26BrN7O4.C28H26BrN7O3.C26H23BrFN7O4.C26H25BrFN7O3/c1-15(38)26-19-8-17(18-11-30-16(2)31-12-18)6-7-20(19)35(34-26)13-25(39)36-21(9-28(14-37)10-22(28)36)27(40)33-24-5-3-4-23(29)32-24;1-15(37)26-19-9-17(18-12-30-16(2)31-13-18)7-8-20(19)35(34-26)14-25(38)36-21(10-28(3)11-22(28)36)27(39)33-24-6-4-5-23(29)32-24;1-14(36)24-18-8-15(16-10-29-26(39-2)30-11-16)6-7-19(18)35(33-24)13-23(37)34-12-17(28)9-20(34)25(38)32-22-5-3-4-21(27)31-22;1-14(36)26-20-6-16(17-10-29-15(2)30-11-17)4-5-21(20)35(32-26)13-25(38)34-12-18(28)7-22(34)23(37)8-19-9-24(27)33(3)31-19/h3-8,11-12,21-22,37H,9-10,13-14H2,1-2H3,(H,32,33,40);4-9,12-13,21-22H,10-11,14H2,1-3H3,(H,32,33,39);3-8,10-11,17,20H,9,12-13H2,1-2H3,(H,31,32,38);4-6,9-11,18,22H,7-8,12-13H2,1-3H3/t2*21-,22-,28+;17-,20+;18-,22+/m0011/s1.

What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(1S,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1S,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(5-bromo-1-methylpyrazol-3-yl)ethanone?

(2S,4R)-1-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(1S,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1S,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(5-bromo-1-methylpyrazol-3-yl)ethanone has a molecular weight of 2371.78 g/mol, XLogP of 14.02, 27 rotatable bonds, 4 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[3-acetyl-5-(2-methoxypyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(1S,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1S,3S,5S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide;1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(5-bromo-1-methylpyrazol-3-yl)ethanone is sourced from PubChem (CID 157479731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).