6-[3-[[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylic acid

C26H26FN3O4 — CID 59054532

About 6-[3-[[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylic acid

6-[3-[[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylic acid (PubChem CID 59054532) has the molecular formula C26H26FN3O4 and a molecular weight of 463.51 g/mol. Its IUPAC name is 6-[3-[[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[3-[[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylic acid
• PubChem CID: 59054532
• Molecular Formula: C26H26FN3O4
• Molecular Weight: 463.51 g/mol
• Exact Mass: 463.19
• IUPAC Name: 6-[3-[[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylic acid
• SMILES: O=C(O)c1ccc(N2C3CCC2CC(OCc2c(-c4ccccc4F)noc2C2CC2)C3)nc1
• InChI: InChI=1S/C26H26FN3O4/c27-22-4-2-1-3-20(22)24-21(25(34-29-24)15-5-6-15)14-33-19-11-17-8-9-18(12-19)30(17)23-10-7-16(13-28-23)26(31)32/h1-4,7,10,13,15,17-19H,5-6,8-9,11-12,14H2,(H,31,32)
• InChIKey: PYNMTICSVCJTQS-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 88.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.51
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[3-[[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylic acid?

The IUPAC name of 6-[3-[[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylic acid (CID 59054532) is 6-[3-[[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylic acid.

What is the SMILES notation for 6-[3-[[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylic acid?

The canonical SMILES for 6-[3-[[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylic acid is O=C(O)c1ccc(N2C3CCC2CC(OCc2c(-c4ccccc4F)noc2C2CC2)C3)nc1.

What is the InChIKey of 6-[3-[[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylic acid?

The InChIKey is PYNMTICSVCJTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O4/c27-22-4-2-1-3-20(22)24-21(25(34-29-24)15-5-6-15)14-33-19-11-17-8-9-18(12-19)30(17)23-10-7-16(13-28-23)26(31)32/h1-4,7,10,13,15,17-19H,5-6,8-9,11-12,14H2,(H,31,32).

What are the key properties of 6-[3-[[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylic acid?

6-[3-[[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylic acid has a molecular weight of 463.51 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 59054532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).