8-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid

C26H34FN3O8 — CID 171700623

About 8-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid

8-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 171700623) has the molecular formula C26H34FN3O8 and a molecular weight of 535.57 g/mol. Its IUPAC name is 8-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

• Compound Name: 8-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
• PubChem CID: 171700623
• Molecular Formula: C26H34FN3O8
• Molecular Weight: 535.57 g/mol
• Exact Mass: 535.23
• IUPAC Name: 8-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
• SMILES: CCn1ncc(CN2C3CCC2CC(O)(c2ccccc2F)C3)c1C.O=C(O)CC(O)(CC(=O)O)C(=O)O
• InChI: InChI=1S/C20H26FN3O.C6H8O7/c1-3-24-14(2)15(12-22-24)13-23-16-8-9-17(23)11-20(25,10-16)18-6-4-5-7-19(18)21;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-7,12,16-17,25H,3,8-11,13H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
• InChIKey: SZKBYIYYKMOHMR-UHFFFAOYSA-N
• XLogP: 2.12
• TPSA: 173.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.57
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid?

The IUPAC name of 8-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 171700623) is 8-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid.

What is the SMILES notation for 8-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid?

The canonical SMILES for 8-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid is CCn1ncc(CN2C3CCC2CC(O)(c2ccccc2F)C3)c1C.O=C(O)CC(O)(CC(=O)O)C(=O)O.

What is the InChIKey of 8-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid?

The InChIKey is SZKBYIYYKMOHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O.C6H8O7/c1-3-24-14(2)15(12-22-24)13-23-16-8-9-17(23)11-20(25,10-16)18-6-4-5-7-19(18)21;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-7,12,16-17,25H,3,8-11,13H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).

What are the key properties of 8-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid?

8-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 535.57 g/mol, XLogP of 2.12, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 171700623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).