(1R,3S,5R)-2-[2-(3-acetyl-7-methylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

C24H24BrN5O3 — CID 151945212

About (1R,3S,5R)-2-[2-(3-acetyl-7-methylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-(3-acetyl-7-methylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 151945212) has the molecular formula C24H24BrN5O3 and a molecular weight of 510.39 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-(3-acetyl-7-methylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

• Compound Name: (1R,3S,5R)-2-[2-(3-acetyl-7-methylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
• PubChem CID: 151945212
• Molecular Formula: C24H24BrN5O3
• Molecular Weight: 510.39 g/mol
• Exact Mass: 509.11
• IUPAC Name: (1R,3S,5R)-2-[2-(3-acetyl-7-methylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
• SMILES: CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3cccc(Br)n3)C[C@@]3(C)C[C@@H]23)c2c(C)cccc12
• InChI: InChI=1S/C24H24BrN5O3/c1-13-6-4-7-15-21(14(2)31)28-29(22(13)15)12-20(32)30-16(10-24(3)11-17(24)30)23(33)27-19-9-5-8-18(25)26-19/h4-9,16-17H,10-12H2,1-3H3,(H,26,27,33)/t16-,17+,24-/m0/s1
• InChIKey: TVMONHWXJCEODE-SRGWNRLKSA-N
• XLogP: 3.72
• TPSA: 97.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.39
LogP ≤ 5	3.72
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-acetyl-7-methylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The IUPAC name of (1R,3S,5R)-2-[2-(3-acetyl-7-methylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 151945212) is (1R,3S,5R)-2-[2-(3-acetyl-7-methylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.

What is the SMILES notation for (1R,3S,5R)-2-[2-(3-acetyl-7-methylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The canonical SMILES for (1R,3S,5R)-2-[2-(3-acetyl-7-methylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3cccc(Br)n3)C[C@@]3(C)C[C@@H]23)c2c(C)cccc12.

What is the InChIKey of (1R,3S,5R)-2-[2-(3-acetyl-7-methylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The InChIKey is TVMONHWXJCEODE-SRGWNRLKSA-N. The full InChI is InChI=1S/C24H24BrN5O3/c1-13-6-4-7-15-21(14(2)31)28-29(22(13)15)12-20(32)30-16(10-24(3)11-17(24)30)23(33)27-19-9-5-8-18(25)26-19/h4-9,16-17H,10-12H2,1-3H3,(H,26,27,33)/t16-,17+,24-/m0/s1.

What are the key properties of (1R,3S,5R)-2-[2-(3-acetyl-7-methylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?

(1R,3S,5R)-2-[2-(3-acetyl-7-methylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 510.39 g/mol, XLogP of 3.72, 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-acetyl-7-methylindazol-1-yl)acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 151945212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).