(1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-(4-bromo-3-azabicyclo[3.3.1]nona-1(9),2,4-trien-2-yl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

C26H26BrN5O3 — CID 162042633

About (1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-(4-bromo-3-azabicyclo[3.3.1]nona-1(9),2,4-trien-2-yl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-(4-bromo-3-azabicyclo[3.3.1]nona-1(9),2,4-trien-2-yl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 162042633) has the molecular formula C26H26BrN5O3 and a molecular weight of 536.43 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-(4-bromo-3-azabicyclo[3.3.1]nona-1(9),2,4-trien-2-yl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

• Compound Name: (1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-(4-bromo-3-azabicyclo[3.3.1]nona-1(9),2,4-trien-2-yl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
• PubChem CID: 162042633
• Molecular Formula: C26H26BrN5O3
• Molecular Weight: 536.43 g/mol
• Exact Mass: 535.12
• IUPAC Name: (1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-(4-bromo-3-azabicyclo[3.3.1]nona-1(9),2,4-trien-2-yl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
• SMILES: CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)c4cc3CCC4)C[C@@]3(C)C[C@@H]23)c2ccccc12
• InChI: InChI=1S/C26H26BrN5O3/c1-14(33)22-17-8-3-4-9-18(17)31(30-22)13-21(34)32-19(11-26(2)12-20(26)32)25(35)29-24-16-7-5-6-15(10-16)23(27)28-24/h3-4,8-10,19-20H,5-7,11-13H2,1-2H3,(H,28,29,35)/t19-,20+,26-/m0/s1
• InChIKey: YXMBMJAXFBVRKG-UNVFRBQDSA-N
• XLogP: 3.90
• TPSA: 97.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.43
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-acetylindazol-1-yl)acetyl]-N-(4-bromo-3-azabicyclo[3.3.1]nona-1(9),2,4-trien-2-yl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The IUPAC name of (1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-(4-bromo-3-azabicyclo[3.3.1]nona-1(9),2,4-trien-2-yl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 162042633) is (1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-(4-bromo-3-azabicyclo[3.3.1]nona-1(9),2,4-trien-2-yl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.

What is the SMILES notation for (1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-(4-bromo-3-azabicyclo[3.3.1]nona-1(9),2,4-trien-2-yl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The canonical SMILES for (1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-(4-bromo-3-azabicyclo[3.3.1]nona-1(9),2,4-trien-2-yl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)c4cc3CCC4)C[C@@]3(C)C[C@@H]23)c2ccccc12.

What is the InChIKey of (1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-(4-bromo-3-azabicyclo[3.3.1]nona-1(9),2,4-trien-2-yl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The InChIKey is YXMBMJAXFBVRKG-UNVFRBQDSA-N. The full InChI is InChI=1S/C26H26BrN5O3/c1-14(33)22-17-8-3-4-9-18(17)31(30-22)13-21(34)32-19(11-26(2)12-20(26)32)25(35)29-24-16-7-5-6-15(10-16)23(27)28-24/h3-4,8-10,19-20H,5-7,11-13H2,1-2H3,(H,28,29,35)/t19-,20+,26-/m0/s1.

What are the key properties of (1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-(4-bromo-3-azabicyclo[3.3.1]nona-1(9),2,4-trien-2-yl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?

(1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-(4-bromo-3-azabicyclo[3.3.1]nona-1(9),2,4-trien-2-yl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 536.43 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,5R)-2-[2-(3-acetylindazol-1-yl)acetyl]-N-(4-bromo-3-azabicyclo[3.3.1]nona-1(9),2,4-trien-2-yl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 162042633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).