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

C110H100BrClF5N27O12 — CID 157131043

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

1-[(1S,2S,5R)-3-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-(6-methyl-2-pyridinyl)ethanone;3-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-chloropyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide;1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]ethanone (PubChem CID 157131043) has the molecular formula C110H100BrClF5N27O12 and a molecular weight of 2202.53 g/mol. Its IUPAC name is 1-[(1S,2S,5R)-3-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-(6-methyl-2-pyridinyl)ethanone;3-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-chloropyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide;1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 1-[(1S,2S,5R)-3-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-(6-methyl-2-pyridinyl)ethanone;3-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-chloropyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide;1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]ethanone
• PubChem CID: 157131043
• Molecular Formula: C110H100BrClF5N27O12
• Molecular Weight: 2202.53 g/mol
• Exact Mass: 2199.68
• IUPAC Name: 1-[(1S,2S,5R)-3-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-(6-methyl-2-pyridinyl)ethanone;3-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-chloropyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide;1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]ethanone
• SMILES: CC(=O)c1nn(CC(=O)N2CC3CC3C2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)N2C[C@@H]3C[C@@H]3[C@H]2C(=O)Cc2cccc(C)n2)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Cc2cc(C(F)(F)F)cc(C)n2)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cncc(Cl)n2)c2ccc(-c3cnc(C)nc3)cc12
• InChI: InChI=1S/C29H26F4N6O3.C29H28N6O3.C27H24BrN7O3.C25H22ClFN8O3/c1-15-6-20(29(31,32)33)8-22(36-15)10-26(41)25-9-21(30)13-38(25)27(42)14-39-24-5-4-18(19-11-34-17(3)35-12-19)7-23(24)28(37-39)16(2)40;1-16-5-4-6-22(32-16)11-26(37)29-23-10-20(23)14-34(29)27(38)15-35-25-8-7-19(21-12-30-18(3)31-13-21)9-24(25)28(33-35)17(2)36;1-14(36)25-20-8-16(18-10-29-15(2)30-11-18)6-7-21(20)35(33-25)13-24(37)34-12-17-9-19(17)26(34)27(38)32-23-5-3-4-22(28)31-23;1-13(36)24-18-5-15(16-7-29-14(2)30-8-16)3-4-19(18)35(33-24)12-23(37)34-11-17(27)6-20(34)25(38)32-22-10-28-9-21(26)31-22/h4-8,11-12,21,25H,9-10,13-14H2,1-3H3;4-9,12-13,20,23,29H,10-11,14-15H2,1-3H3;3-8,10-11,17,19,26H,9,12-13H2,1-2H3,(H,31,32,38);3-5,7-10,17,20H,6,11-12H2,1-2H3,(H,31,32,38)/t21-,25+;20-,23-,29-;;17-,20+/m10.1/s1
• InChIKey: AJBPKNHBBTUIQR-IEZJONHJSA-N
• XLogP: 14.52
• TPSA: 480.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 33
• Rotatable Bonds: 26
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2202.53
LogP ≤ 5	14.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,5R)-3-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-(6-methyl-2-pyridinyl)ethanone;3-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-chloropyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide;1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]ethanone?

The IUPAC name of 1-[(1S,2S,5R)-3-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-(6-methyl-2-pyridinyl)ethanone;3-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-chloropyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide;1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]ethanone (CID 157131043) is 1-[(1S,2S,5R)-3-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-(6-methyl-2-pyridinyl)ethanone;3-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-chloropyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide;1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]ethanone.

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

The canonical SMILES for 1-[(1S,2S,5R)-3-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-(6-methyl-2-pyridinyl)ethanone;3-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-chloropyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide;1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]ethanone is CC(=O)c1nn(CC(=O)N2CC3CC3C2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)N2C[C@@H]3C[C@@H]3[C@H]2C(=O)Cc2cccc(C)n2)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Cc2cc(C(F)(F)F)cc(C)n2)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cncc(Cl)n2)c2ccc(-c3cnc(C)nc3)cc12.

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

The InChIKey is AJBPKNHBBTUIQR-IEZJONHJSA-N. The full InChI is InChI=1S/C29H26F4N6O3.C29H28N6O3.C27H24BrN7O3.C25H22ClFN8O3/c1-15-6-20(29(31,32)33)8-22(36-15)10-26(41)25-9-21(30)13-38(25)27(42)14-39-24-5-4-18(19-11-34-17(3)35-12-19)7-23(24)28(37-39)16(2)40;1-16-5-4-6-22(32-16)11-26(37)29-23-10-20(23)14-34(29)27(38)15-35-25-8-7-19(21-12-30-18(3)31-13-21)9-24(25)28(33-35)17(2)36;1-14(36)25-20-8-16(18-10-29-15(2)30-11-18)6-7-21(20)35(33-25)13-24(37)34-12-17-9-19(17)26(34)27(38)32-23-5-3-4-22(28)31-23;1-13(36)24-18-5-15(16-7-29-14(2)30-8-16)3-4-19(18)35(33-24)12-23(37)34-11-17(27)6-20(34)25(38)32-22-10-28-9-21(26)31-22/h4-8,11-12,21,25H,9-10,13-14H2,1-3H3;4-9,12-13,20,23,29H,10-11,14-15H2,1-3H3;3-8,10-11,17,19,26H,9,12-13H2,1-2H3,(H,31,32,38);3-5,7-10,17,20H,6,11-12H2,1-2H3,(H,31,32,38)/t21-,25+;20-,23-,29-;;17-,20+/m10.1/s1.

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

1-[(1S,2S,5R)-3-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-(6-methyl-2-pyridinyl)ethanone;3-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-chloropyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide;1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]ethanone has a molecular weight of 2202.53 g/mol, XLogP of 14.52, 26 rotatable bonds, 2 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,2S,5R)-3-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-3-azabicyclo[3.1.0]hexan-2-yl]-2-(6-methyl-2-pyridinyl)ethanone;3-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-chloropyrazin-2-yl)-4-fluoropyrrolidine-2-carboxamide;1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]ethanone is sourced from PubChem (CID 157131043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).