(1R,3S,5R)-2-[2-[[4-(2-amino-2-oxoethanimidoyl)-2-methyl-3-pyridinyl]amino]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide

C21H22BrN7O3 — CID 130322939

About (1R,3S,5R)-2-[2-[[4-(2-amino-2-oxoethanimidoyl)-2-methyl-3-pyridinyl]amino]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-[[4-(2-amino-2-oxoethanimidoyl)-2-methyl-3-pyridinyl]amino]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 130322939) has the molecular formula C21H22BrN7O3 and a molecular weight of 500.36 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[[4-(2-amino-2-oxoethanimidoyl)-2-methyl-3-pyridinyl]amino]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

• Compound Name: (1R,3S,5R)-2-[2-[[4-(2-amino-2-oxoethanimidoyl)-2-methyl-3-pyridinyl]amino]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
• PubChem CID: 130322939
• Molecular Formula: C21H22BrN7O3
• Molecular Weight: 500.36 g/mol
• Exact Mass: 499.10
• IUPAC Name: (1R,3S,5R)-2-[2-[[4-(2-amino-2-oxoethanimidoyl)-2-methyl-3-pyridinyl]amino]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide
• SMILES: [H]/N=C(\C(N)=O)c1ccnc(C)c1NCC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)Nc1cccc(Br)n1
• InChI: InChI=1S/C21H22BrN7O3/c1-10-19(12(5-6-25-10)18(23)20(24)31)26-9-17(30)29-13-7-11(13)8-14(29)21(32)28-16-4-2-3-15(22)27-16/h2-6,11,13-14,23,26H,7-9H2,1H3,(H2,24,31)(H,27,28,32)/b23-18-/t11-,13-,14+/m1/s1
• InChIKey: CNSIKAKPFLTAII-FUJWILLQSA-N
• XLogP: 1.44
• TPSA: 154.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.36
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-[2-[[4-(2-amino-2-oxoethanimidoyl)-2-methyl-3-pyridinyl]amino]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The IUPAC name of (1R,3S,5R)-2-[2-[[4-(2-amino-2-oxoethanimidoyl)-2-methyl-3-pyridinyl]amino]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 130322939) is (1R,3S,5R)-2-[2-[[4-(2-amino-2-oxoethanimidoyl)-2-methyl-3-pyridinyl]amino]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide.

What is the SMILES notation for (1R,3S,5R)-2-[2-[[4-(2-amino-2-oxoethanimidoyl)-2-methyl-3-pyridinyl]amino]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The canonical SMILES for (1R,3S,5R)-2-[2-[[4-(2-amino-2-oxoethanimidoyl)-2-methyl-3-pyridinyl]amino]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is [H]/N=C(\C(N)=O)c1ccnc(C)c1NCC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)Nc1cccc(Br)n1.

What is the InChIKey of (1R,3S,5R)-2-[2-[[4-(2-amino-2-oxoethanimidoyl)-2-methyl-3-pyridinyl]amino]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The InChIKey is CNSIKAKPFLTAII-FUJWILLQSA-N. The full InChI is InChI=1S/C21H22BrN7O3/c1-10-19(12(5-6-25-10)18(23)20(24)31)26-9-17(30)29-13-7-11(13)8-14(29)21(32)28-16-4-2-3-15(22)27-16/h2-6,11,13-14,23,26H,7-9H2,1H3,(H2,24,31)(H,27,28,32)/b23-18-/t11-,13-,14+/m1/s1.

What are the key properties of (1R,3S,5R)-2-[2-[[4-(2-amino-2-oxoethanimidoyl)-2-methyl-3-pyridinyl]amino]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide?

(1R,3S,5R)-2-[2-[[4-(2-amino-2-oxoethanimidoyl)-2-methyl-3-pyridinyl]amino]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 500.36 g/mol, XLogP of 1.44, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,5R)-2-[2-[[4-(2-amino-2-oxoethanimidoyl)-2-methyl-3-pyridinyl]amino]acetyl]-N-(6-bromo-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 130322939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).