1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridazine-3-carboxylic acid

C19H16BrN7O4 — CID 90019600

About 1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridazine-3-carboxylic acid

1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridazine-3-carboxylic acid (PubChem CID 90019600) has the molecular formula C19H16BrN7O4 and a molecular weight of 486.29 g/mol. Its IUPAC name is 1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridazine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridazine-3-carboxylic acid
• PubChem CID: 90019600
• Molecular Formula: C19H16BrN7O4
• Molecular Weight: 486.29 g/mol
• Exact Mass: 485.04
• IUPAC Name: 1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridazine-3-carboxylic acid
• SMILES: O=C(O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(Br)n2)c2nnccc12
• InChI: InChI=1S/C19H16BrN7O4/c20-13-2-1-3-14(22-13)23-18(29)12-7-9-6-11(9)27(12)15(28)8-26-17-10(4-5-21-24-17)16(25-26)19(30)31/h1-5,9,11-12H,6-8H2,(H,30,31)(H,22,23,29)/t9-,11-,12+/m1/s1
• InChIKey: OZEBRVLPPUWZEM-JLLWLGSASA-N
• XLogP: 1.31
• TPSA: 143.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.29
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridazine-3-carboxylic acid?

The IUPAC name of 1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridazine-3-carboxylic acid (CID 90019600) is 1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridazine-3-carboxylic acid.

What is the SMILES notation for 1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridazine-3-carboxylic acid?

The canonical SMILES for 1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridazine-3-carboxylic acid is O=C(O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(Br)n2)c2nnccc12.

What is the InChIKey of 1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridazine-3-carboxylic acid?

The InChIKey is OZEBRVLPPUWZEM-JLLWLGSASA-N. The full InChI is InChI=1S/C19H16BrN7O4/c20-13-2-1-3-14(22-13)23-18(29)12-7-9-6-11(9)27(12)15(28)8-26-17-10(4-5-21-24-17)16(25-26)19(30)31/h1-5,9,11-12H,6-8H2,(H,30,31)(H,22,23,29)/t9-,11-,12+/m1/s1.

What are the key properties of 1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridazine-3-carboxylic acid?

1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridazine-3-carboxylic acid has a molecular weight of 486.29 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[5,4-c]pyridazine-3-carboxylic acid is sourced from PubChem (CID 90019600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).