1-[(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-2-[6-bromo-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]ethanone

C34H33BrN8O4 — CID 157413628

About 1-[(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-2-[6-bromo-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]ethanone

1-[(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-2-[6-bromo-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]ethanone (PubChem CID 157413628) has the molecular formula C34H33BrN8O4 and a molecular weight of 697.59 g/mol. Its IUPAC name is 1-[(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-2-[6-bromo-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]ethanone.

Molecular Properties

• Compound Name: 1-[(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-2-[6-bromo-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]ethanone
• PubChem CID: 157413628
• Molecular Formula: C34H33BrN8O4
• Molecular Weight: 697.59 g/mol
• Exact Mass: 696.18
• IUPAC Name: 1-[(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-2-[6-bromo-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]ethanone
• SMILES: CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Cc3nc(Br)ccc3-c3nnc(C(C)C)o3)C[C@@]3(C)C[C@@H]23)c2ccc(-c3cnc(C)nc3)cc12
• InChI: InChI=1S/C34H33BrN8O4/c1-17(2)32-39-40-33(47-32)22-7-9-29(35)38-24(22)11-27(45)26-12-34(5)13-28(34)43(26)30(46)16-42-25-8-6-20(21-14-36-19(4)37-15-21)10-23(25)31(41-42)18(3)44/h6-10,14-15,17,26,28H,11-13,16H2,1-5H3/t26-,28+,34-/m0/s1
• InChIKey: BOOUVJUCGIHUKJ-HOFKBBIZSA-N
• XLogP: 5.53
• TPSA: 149.86 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	697.59
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-2-[6-bromo-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]ethanone?

The IUPAC name of 1-[(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-2-[6-bromo-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]ethanone (CID 157413628) is 1-[(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-2-[6-bromo-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]ethanone.

What is the SMILES notation for 1-[(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-2-[6-bromo-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]ethanone?

The canonical SMILES for 1-[(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-2-[6-bromo-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]ethanone is CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Cc3nc(Br)ccc3-c3nnc(C(C)C)o3)C[C@@]3(C)C[C@@H]23)c2ccc(-c3cnc(C)nc3)cc12.

What is the InChIKey of 1-[(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-2-[6-bromo-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]ethanone?

The InChIKey is BOOUVJUCGIHUKJ-HOFKBBIZSA-N. The full InChI is InChI=1S/C34H33BrN8O4/c1-17(2)32-39-40-33(47-32)22-7-9-29(35)38-24(22)11-27(45)26-12-34(5)13-28(34)43(26)30(46)16-42-25-8-6-20(21-14-36-19(4)37-15-21)10-23(25)31(41-42)18(3)44/h6-10,14-15,17,26,28H,11-13,16H2,1-5H3/t26-,28+,34-/m0/s1.

What are the key properties of 1-[(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-2-[6-bromo-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]ethanone?

1-[(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-2-[6-bromo-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]ethanone has a molecular weight of 697.59 g/mol, XLogP of 5.53, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-methyl-2-azabicyclo[3.1.0]hexan-3-yl]-2-[6-bromo-3-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)-2-pyridinyl]ethanone is sourced from PubChem (CID 157413628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).