6-bromo-3-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-5-methylpyridine-2-carboxylic acid

C26H33BrFN3O5 — CID 178149449

About 6-bromo-3-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-5-methylpyridine-2-carboxylic acid

6-bromo-3-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-5-methylpyridine-2-carboxylic acid (PubChem CID 178149449) has the molecular formula C26H33BrFN3O5 and a molecular weight of 566.47 g/mol. Its IUPAC name is 6-bromo-3-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-5-methylpyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-bromo-3-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-5-methylpyridine-2-carboxylic acid
• PubChem CID: 178149449
• Molecular Formula: C26H33BrFN3O5
• Molecular Weight: 566.47 g/mol
• Exact Mass: 565.16
• IUPAC Name: 6-bromo-3-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-5-methylpyridine-2-carboxylic acid
• SMILES: Cc1ccc([C@@H](CN2CCN(C(=O)OC(C)(C)C)[C@H](C)C2)Oc2cc(C)c(Br)nc2C(=O)O)cc1F
• InChI: InChI=1S/C26H33BrFN3O5/c1-15-7-8-18(12-19(15)28)21(35-20-11-16(2)23(27)29-22(20)24(32)33)14-30-9-10-31(17(3)13-30)25(34)36-26(4,5)6/h7-8,11-12,17,21H,9-10,13-14H2,1-6H3,(H,32,33)/t17-,21-/m1/s1
• InChIKey: UJSFBUHWZSQVQI-DYESRHJHSA-N
• XLogP: 5.36
• TPSA: 92.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.47
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-5-methylpyridine-2-carboxylic acid?

The IUPAC name of 6-bromo-3-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-5-methylpyridine-2-carboxylic acid (CID 178149449) is 6-bromo-3-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-5-methylpyridine-2-carboxylic acid.

What is the SMILES notation for 6-bromo-3-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-5-methylpyridine-2-carboxylic acid?

The canonical SMILES for 6-bromo-3-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-5-methylpyridine-2-carboxylic acid is Cc1ccc([C@@H](CN2CCN(C(=O)OC(C)(C)C)[C@H](C)C2)Oc2cc(C)c(Br)nc2C(=O)O)cc1F.

What is the InChIKey of 6-bromo-3-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-5-methylpyridine-2-carboxylic acid?

The InChIKey is UJSFBUHWZSQVQI-DYESRHJHSA-N. The full InChI is InChI=1S/C26H33BrFN3O5/c1-15-7-8-18(12-19(15)28)21(35-20-11-16(2)23(27)29-22(20)24(32)33)14-30-9-10-31(17(3)13-30)25(34)36-26(4,5)6/h7-8,11-12,17,21H,9-10,13-14H2,1-6H3,(H,32,33)/t17-,21-/m1/s1.

What are the key properties of 6-bromo-3-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-5-methylpyridine-2-carboxylic acid?

6-bromo-3-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-5-methylpyridine-2-carboxylic acid has a molecular weight of 566.47 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-5-methylpyridine-2-carboxylic acid is sourced from PubChem (CID 178149449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).