(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-5-[(dimethylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-cyclopropyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(E)-2-fluoro-3-phenylprop-2-enyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

C90H88BrF2N21O9 — CID 158650455

About (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-5-[(dimethylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-cyclopropyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(E)-2-fluoro-3-phenylprop-2-enyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-5-[(dimethylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-cyclopropyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(E)-2-fluoro-3-phenylprop-2-enyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 158650455) has the molecular formula C90H88BrF2N21O9 and a molecular weight of 1725.73 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-5-[(dimethylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-cyclopropyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(E)-2-fluoro-3-phenylprop-2-enyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

• Compound Name: (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-5-[(dimethylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-cyclopropyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(E)-2-fluoro-3-phenylprop-2-enyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
• PubChem CID: 158650455
• Molecular Formula: C90H88BrF2N21O9
• Molecular Weight: 1725.73 g/mol
• Exact Mass: 1723.62
• IUPAC Name: (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-5-[(dimethylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-cyclopropyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(E)-2-fluoro-3-phenylprop-2-enyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
• SMILES: CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(C3CC3)n2)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NC/C(F)=C\c2ccccc2)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3cccc(Br)n3)C[C@@]3(CN(C)C)C[C@@H]23)c2ccc(-c3cnc(C)nc3)cc12
• InChI: InChI=1S/C31H29FN6O3.C30H31BrN8O3.C29H28FN7O3/c1-18(39)30-25-11-21(23-14-33-19(2)34-15-23)8-9-26(25)37(36-30)17-29(40)38-27-12-22(27)13-28(38)31(41)35-16-24(32)10-20-6-4-3-5-7-20;1-17(40)28-21-10-19(20-13-32-18(2)33-14-20)8-9-22(21)38(36-28)15-27(41)39-23(11-30(12-24(30)39)16-37(3)4)29(42)35-26-7-5-6-25(31)34-26;1-16(38)28-22-10-19(20-12-31-17(2)32-13-20)8-9-24(22)37(35-28)15-27(39)36-14-21(30)11-25(36)29(40)34-26-5-3-4-23(33-26)18-6-7-18/h3-11,14-15,22,27-28H,12-13,16-17H2,1-2H3,(H,35,41);5-10,13-14,23-24H,11-12,15-16H2,1-4H3,(H,34,35,42);3-5,8-10,12-13,18,21,25H,6-7,11,14-15H2,1-2H3,(H,33,34,40)/b24-10+;;/t22-,27-,28+;23-,24+,30-;21-,25+/m101/s1
• InChIKey: IBMHELBHKCOQJW-UQBOMJCLSA-N
• XLogP: 11.70
• TPSA: 359.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 23
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1725.73
LogP ≤ 5	11.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-5-[(dimethylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-cyclopropyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(E)-2-fluoro-3-phenylprop-2-enyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-5-[(dimethylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-cyclopropyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(E)-2-fluoro-3-phenylprop-2-enyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 158650455) is (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-5-[(dimethylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-cyclopropyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(E)-2-fluoro-3-phenylprop-2-enyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

What is the SMILES notation for (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-5-[(dimethylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-cyclopropyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(E)-2-fluoro-3-phenylprop-2-enyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The canonical SMILES for (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-5-[(dimethylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-cyclopropyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(E)-2-fluoro-3-phenylprop-2-enyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(C3CC3)n2)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NC/C(F)=C\c2ccccc2)c2ccc(-c3cnc(C)nc3)cc12.CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3cccc(Br)n3)C[C@@]3(CN(C)C)C[C@@H]23)c2ccc(-c3cnc(C)nc3)cc12.

What is the InChIKey of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-5-[(dimethylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-cyclopropyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(E)-2-fluoro-3-phenylprop-2-enyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The InChIKey is IBMHELBHKCOQJW-UQBOMJCLSA-N. The full InChI is InChI=1S/C31H29FN6O3.C30H31BrN8O3.C29H28FN7O3/c1-18(39)30-25-11-21(23-14-33-19(2)34-15-23)8-9-26(25)37(36-30)17-29(40)38-27-12-22(27)13-28(38)31(41)35-16-24(32)10-20-6-4-3-5-7-20;1-17(40)28-21-10-19(20-13-32-18(2)33-14-20)8-9-22(21)38(36-28)15-27(41)39-23(11-30(12-24(30)39)16-37(3)4)29(42)35-26-7-5-6-25(31)34-26;1-16(38)28-22-10-19(20-12-31-17(2)32-13-20)8-9-24(22)37(35-28)15-27(39)36-14-21(30)11-25(36)29(40)34-26-5-3-4-23(33-26)18-6-7-18/h3-11,14-15,22,27-28H,12-13,16-17H2,1-2H3,(H,35,41);5-10,13-14,23-24H,11-12,15-16H2,1-4H3,(H,34,35,42);3-5,8-10,12-13,18,21,25H,6-7,11,14-15H2,1-2H3,(H,33,34,40)/b24-10+;;/t22-,27-,28+;23-,24+,30-;21-,25+/m101/s1.

What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-5-[(dimethylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-cyclopropyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(E)-2-fluoro-3-phenylprop-2-enyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?

(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-5-[(dimethylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-cyclopropyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(E)-2-fluoro-3-phenylprop-2-enyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 1725.73 g/mol, XLogP of 11.70, 23 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-5-[(dimethylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-cyclopropyl-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[(E)-2-fluoro-3-phenylprop-2-enyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 158650455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).