(1S,2R,3R,5R)-3-[(6-chloropyridazin-3-yl)amino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylic acid

C12H14ClFN4O2 — CID 155047080

About (1S,2R,3R,5R)-3-[(6-chloropyridazin-3-yl)amino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylic acid

(1S,2R,3R,5R)-3-[(6-chloropyridazin-3-yl)amino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 155047080) has the molecular formula C12H14ClFN4O2 and a molecular weight of 300.72 g/mol. Its IUPAC name is (1S,2R,3R,5R)-3-[(6-chloropyridazin-3-yl)amino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

• Compound Name: (1S,2R,3R,5R)-3-[(6-chloropyridazin-3-yl)amino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylic acid
• PubChem CID: 155047080
• Molecular Formula: C12H14ClFN4O2
• Molecular Weight: 300.72 g/mol
• Exact Mass: 300.08
• IUPAC Name: (1S,2R,3R,5R)-3-[(6-chloropyridazin-3-yl)amino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylic acid
• SMILES: O=C(O)N1[C@@H]2CC[C@H]1[C@H](F)[C@H](Nc1ccc(Cl)nn1)C2
• InChI: InChI=1S/C12H14ClFN4O2/c13-9-3-4-10(17-16-9)15-7-5-6-1-2-8(11(7)14)18(6)12(19)20/h3-4,6-8,11H,1-2,5H2,(H,15,17)(H,19,20)/t6-,7-,8+,11-/m1/s1
• InChIKey: RGBPPRUPEDGYJA-HGIWHZBTSA-N
• XLogP: 2.16
• TPSA: 78.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	300.72
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,5R)-3-[(6-chloropyridazin-3-yl)amino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylic acid?

The IUPAC name of (1S,2R,3R,5R)-3-[(6-chloropyridazin-3-yl)amino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylic acid (CID 155047080) is (1S,2R,3R,5R)-3-[(6-chloropyridazin-3-yl)amino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylic acid.

What is the SMILES notation for (1S,2R,3R,5R)-3-[(6-chloropyridazin-3-yl)amino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylic acid?

The canonical SMILES for (1S,2R,3R,5R)-3-[(6-chloropyridazin-3-yl)amino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylic acid is O=C(O)N1[C@@H]2CC[C@H]1[C@H](F)[C@H](Nc1ccc(Cl)nn1)C2.

What is the InChIKey of (1S,2R,3R,5R)-3-[(6-chloropyridazin-3-yl)amino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylic acid?

The InChIKey is RGBPPRUPEDGYJA-HGIWHZBTSA-N. The full InChI is InChI=1S/C12H14ClFN4O2/c13-9-3-4-10(17-16-9)15-7-5-6-1-2-8(11(7)14)18(6)12(19)20/h3-4,6-8,11H,1-2,5H2,(H,15,17)(H,19,20)/t6-,7-,8+,11-/m1/s1.

What are the key properties of (1S,2R,3R,5R)-3-[(6-chloropyridazin-3-yl)amino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylic acid?

(1S,2R,3R,5R)-3-[(6-chloropyridazin-3-yl)amino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 300.72 g/mol, XLogP of 2.16, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,3R,5R)-3-[(6-chloropyridazin-3-yl)amino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 155047080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).