1-[(1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-(6-bromopyrazin-2-yl)ethanone

C22H20BrN5O3 — CID 148839826

About 1-[(1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-(6-bromopyrazin-2-yl)ethanone

1-[(1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-(6-bromopyrazin-2-yl)ethanone (PubChem CID 148839826) has the molecular formula C22H20BrN5O3 and a molecular weight of 482.34 g/mol. Its IUPAC name is 1-[(1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-(6-bromopyrazin-2-yl)ethanone.

Molecular Properties

• Compound Name: 1-[(1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-(6-bromopyrazin-2-yl)ethanone
• PubChem CID: 148839826
• Molecular Formula: C22H20BrN5O3
• Molecular Weight: 482.34 g/mol
• Exact Mass: 481.07
• IUPAC Name: 1-[(1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-(6-bromopyrazin-2-yl)ethanone
• SMILES: CC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Cc2cncc(Br)n2)c2ccccc12
• InChI: InChI=1S/C22H20BrN5O3/c1-12(29)22-15-4-2-3-5-16(15)27(26-22)11-21(31)28-17-6-13(17)7-18(28)19(30)8-14-9-24-10-20(23)25-14/h2-5,9-10,13,17-18H,6-8,11H2,1H3/t13-,17-,18+/m1/s1
• InChIKey: OVIHGHRGDFMIJD-XWIAVFTESA-N
• XLogP: 2.59
• TPSA: 98.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.34
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-(6-bromopyrazin-2-yl)ethanone?

The IUPAC name of 1-[(1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-(6-bromopyrazin-2-yl)ethanone (CID 148839826) is 1-[(1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-(6-bromopyrazin-2-yl)ethanone.

What is the SMILES notation for 1-[(1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-(6-bromopyrazin-2-yl)ethanone?

The canonical SMILES for 1-[(1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-(6-bromopyrazin-2-yl)ethanone is CC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Cc2cncc(Br)n2)c2ccccc12.

What is the InChIKey of 1-[(1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-(6-bromopyrazin-2-yl)ethanone?

The InChIKey is OVIHGHRGDFMIJD-XWIAVFTESA-N. The full InChI is InChI=1S/C22H20BrN5O3/c1-12(29)22-15-4-2-3-5-16(15)27(26-22)11-21(31)28-17-6-13(17)7-18(28)19(30)8-14-9-24-10-20(23)25-14/h2-5,9-10,13,17-18H,6-8,11H2,1H3/t13-,17-,18+/m1/s1.

What are the key properties of 1-[(1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-(6-bromopyrazin-2-yl)ethanone?

1-[(1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-(6-bromopyrazin-2-yl)ethanone has a molecular weight of 482.34 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-2-(6-bromopyrazin-2-yl)ethanone is sourced from PubChem (CID 148839826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).