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

C20H17BrN6O4 — CID 140679256

About 1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[4,3-c]pyridine-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[4,3-c]pyridine-3-carboxylic acid (PubChem CID 140679256) has the molecular formula C20H17BrN6O4 and a molecular weight of 485.30 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[4,3-c]pyridine-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[4,3-c]pyridine-3-carboxylic acid
• PubChem CID: 140679256
• Molecular Formula: C20H17BrN6O4
• Molecular Weight: 485.30 g/mol
• Exact Mass: 484.05
• IUPAC Name: 1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[4,3-c]pyridine-3-carboxylic acid
• SMILES: O=C(O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccncc12
• InChI: InChI=1S/C20H17BrN6O4/c21-15-2-1-3-16(23-15)24-19(29)14-7-10-6-13(10)27(14)17(28)9-26-12-4-5-22-8-11(12)18(25-26)20(30)31/h1-5,8,10,13-14H,6-7,9H2,(H,30,31)(H,23,24,29)/t10-,13-,14+/m1/s1
• InChIKey: NRCXZQRSGOBRJM-HONMWMINSA-N
• XLogP: 1.92
• TPSA: 130.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.30
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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[4,3-c]pyridine-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[4,3-c]pyridine-3-carboxylic acid (CID 140679256) is 1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[4,3-c]pyridine-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[4,3-c]pyridine-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[4,3-c]pyridine-3-carboxylic acid is O=C(O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccncc12.

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[4,3-c]pyridine-3-carboxylic acid?

The InChIKey is NRCXZQRSGOBRJM-HONMWMINSA-N. The full InChI is InChI=1S/C20H17BrN6O4/c21-15-2-1-3-16(23-15)24-19(29)14-7-10-6-13(10)27(14)17(28)9-26-12-4-5-22-8-11(12)18(25-26)20(30)31/h1-5,8,10,13-14H,6-7,9H2,(H,30,31)(H,23,24,29)/t10-,13-,14+/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[4,3-c]pyridine-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[4,3-c]pyridine-3-carboxylic acid has a molecular weight of 485.30 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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[4,3-c]pyridine-3-carboxylic acid is sourced from PubChem (CID 140679256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).