1-[(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-(2-but-3-enylsulfonylethyl)-2-azabicyclo[3.1.0]hexan-3-yl]-2-(6-bromo-3-ethenyl-2-pyridinyl)ethanone

C36H37BrN6O5S — CID 147749215

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

1-[(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-(2-but-3-enylsulfonylethyl)-2-azabicyclo[3.1.0]hexan-3-yl]-2-(6-bromo-3-ethenyl-2-pyridinyl)ethanone (PubChem CID 147749215) has the molecular formula C36H37BrN6O5S and a molecular weight of 745.70 g/mol. Its IUPAC name is 1-[(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-(2-but-3-enylsulfonylethyl)-2-azabicyclo[3.1.0]hexan-3-yl]-2-(6-bromo-3-ethenyl-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-(2-but-3-enylsulfonylethyl)-2-azabicyclo[3.1.0]hexan-3-yl]-2-(6-bromo-3-ethenyl-2-pyridinyl)ethanone
• PubChem CID: 147749215
• Molecular Formula: C36H37BrN6O5S
• Molecular Weight: 745.70 g/mol
• Exact Mass: 744.17
• IUPAC Name: 1-[(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-(2-but-3-enylsulfonylethyl)-2-azabicyclo[3.1.0]hexan-3-yl]-2-(6-bromo-3-ethenyl-2-pyridinyl)ethanone
• SMILES: C=CCCS(=O)(=O)CC[C@@]12C[C@@H](C(=O)Cc3nc(Br)ccc3C=C)N(C(=O)Cn3nc(C(C)=O)c4cc(-c5cnc(C)nc5)ccc43)[C@@H]1C2
• InChI: InChI=1S/C36H37BrN6O5S/c1-5-7-13-49(47,48)14-12-36-17-30(31(45)16-28-24(6-2)9-11-33(37)40-28)43(32(36)18-36)34(46)21-42-29-10-8-25(26-19-38-23(4)39-20-26)15-27(29)35(41-42)22(3)44/h5-6,8-11,15,19-20,30,32H,1-2,7,12-14,16-18,21H2,3-4H3/t30-,32+,36-/m0/s1
• InChIKey: HBWJRSQPJCWYHX-DCDLDEACSA-N
• XLogP: 5.36
• TPSA: 145.08 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.70
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-(2-but-3-enylsulfonylethyl)-2-azabicyclo[3.1.0]hexan-3-yl]-2-(6-bromo-3-ethenyl-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-(2-but-3-enylsulfonylethyl)-2-azabicyclo[3.1.0]hexan-3-yl]-2-(6-bromo-3-ethenyl-2-pyridinyl)ethanone (CID 147749215) is 1-[(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-(2-but-3-enylsulfonylethyl)-2-azabicyclo[3.1.0]hexan-3-yl]-2-(6-bromo-3-ethenyl-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-(2-but-3-enylsulfonylethyl)-2-azabicyclo[3.1.0]hexan-3-yl]-2-(6-bromo-3-ethenyl-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-(2-but-3-enylsulfonylethyl)-2-azabicyclo[3.1.0]hexan-3-yl]-2-(6-bromo-3-ethenyl-2-pyridinyl)ethanone is C=CCCS(=O)(=O)CC[C@@]12C[C@@H](C(=O)Cc3nc(Br)ccc3C=C)N(C(=O)Cn3nc(C(C)=O)c4cc(-c5cnc(C)nc5)ccc43)[C@@H]1C2.

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

The InChIKey is HBWJRSQPJCWYHX-DCDLDEACSA-N. The full InChI is InChI=1S/C36H37BrN6O5S/c1-5-7-13-49(47,48)14-12-36-17-30(31(45)16-28-24(6-2)9-11-33(37)40-28)43(32(36)18-36)34(46)21-42-29-10-8-25(26-19-38-23(4)39-20-26)15-27(29)35(41-42)22(3)44/h5-6,8-11,15,19-20,30,32H,1-2,7,12-14,16-18,21H2,3-4H3/t30-,32+,36-/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-(2-but-3-enylsulfonylethyl)-2-azabicyclo[3.1.0]hexan-3-yl]-2-(6-bromo-3-ethenyl-2-pyridinyl)ethanone?

1-[(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-5-(2-but-3-enylsulfonylethyl)-2-azabicyclo[3.1.0]hexan-3-yl]-2-(6-bromo-3-ethenyl-2-pyridinyl)ethanone has a molecular weight of 745.70 g/mol, XLogP of 5.36, 14 rotatable bonds, 0 hydrogen bond donors, and 10 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-(2-but-3-enylsulfonylethyl)-2-azabicyclo[3.1.0]hexan-3-yl]-2-(6-bromo-3-ethenyl-2-pyridinyl)ethanone is sourced from PubChem (CID 147749215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).