1-[(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-2-[6-bromo-3-[(dimethylamino)methyl]-2-pyridinyl]ethanone

C33H36BrN7O3 — CID 158144226

About 1-[(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-2-[6-bromo-3-[(dimethylamino)methyl]-2-pyridinyl]ethanone

1-[(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-2-[6-bromo-3-[(dimethylamino)methyl]-2-pyridinyl]ethanone (PubChem CID 158144226) has the molecular formula C33H36BrN7O3 and a molecular weight of 658.60 g/mol. Its IUPAC name is 1-[(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-2-[6-bromo-3-[(dimethylamino)methyl]-2-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 1-[(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-2-[6-bromo-3-[(dimethylamino)methyl]-2-pyridinyl]ethanone
• PubChem CID: 158144226
• Molecular Formula: C33H36BrN7O3
• Molecular Weight: 658.60 g/mol
• Exact Mass: 657.21
• IUPAC Name: 1-[(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-2-[6-bromo-3-[(dimethylamino)methyl]-2-pyridinyl]ethanone
• SMILES: CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Cc3nc(Br)ccc3CN(C)C)C[C@@]3(C)C[C@@H]23)c2c(C)cc(-c3cnc(C)nc3)cc12
• InChI: InChI=1S/C33H36BrN7O3/c1-18-9-22(23-14-35-20(3)36-15-23)10-24-31(19(2)42)38-40(32(18)24)17-30(44)41-26(12-33(4)13-28(33)41)27(43)11-25-21(16-39(5)6)7-8-29(34)37-25/h7-10,14-15,26,28H,11-13,16-17H2,1-6H3/t26-,28+,33-/m0/s1
• InChIKey: FUHUWTSSRINGLZ-WSIWKNRFSA-N
• XLogP: 4.72
• TPSA: 114.18 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.60
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-2-[6-bromo-3-[(dimethylamino)methyl]-2-pyridinyl]ethanone?

The IUPAC name of 1-[(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-2-[6-bromo-3-[(dimethylamino)methyl]-2-pyridinyl]ethanone (CID 158144226) is 1-[(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-2-[6-bromo-3-[(dimethylamino)methyl]-2-pyridinyl]ethanone.

What is the SMILES notation for 1-[(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-2-[6-bromo-3-[(dimethylamino)methyl]-2-pyridinyl]ethanone?

The canonical SMILES for 1-[(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-2-[6-bromo-3-[(dimethylamino)methyl]-2-pyridinyl]ethanone is CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Cc3nc(Br)ccc3CN(C)C)C[C@@]3(C)C[C@@H]23)c2c(C)cc(-c3cnc(C)nc3)cc12.

What is the InChIKey of 1-[(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-2-[6-bromo-3-[(dimethylamino)methyl]-2-pyridinyl]ethanone?

The InChIKey is FUHUWTSSRINGLZ-WSIWKNRFSA-N. The full InChI is InChI=1S/C33H36BrN7O3/c1-18-9-22(23-14-35-20(3)36-15-23)10-24-31(19(2)42)38-40(32(18)24)17-30(44)41-26(12-33(4)13-28(33)41)27(43)11-25-21(16-39(5)6)7-8-29(34)37-25/h7-10,14-15,26,28H,11-13,16-17H2,1-6H3/t26-,28+,33-/m0/s1.

What are the key properties of 1-[(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-2-[6-bromo-3-[(dimethylamino)methyl]-2-pyridinyl]ethanone?

1-[(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-2-[6-bromo-3-[(dimethylamino)methyl]-2-pyridinyl]ethanone has a molecular weight of 658.60 g/mol, XLogP of 4.72, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R,3S,5R)-2-[2-[3-acetyl-7-methyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-2-[6-bromo-3-[(dimethylamino)methyl]-2-pyridinyl]ethanone is sourced from PubChem (CID 158144226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).