4-[[[6-[1-[5-bromo-2-(2-methoxyethoxy)phenyl]ethylamino]-5-chloropyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid

C25H31BrClN3O5 — CID 138505235

About 4-[[[6-[1-[5-bromo-2-(2-methoxyethoxy)phenyl]ethylamino]-5-chloropyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid

4-[[[6-[1-[5-bromo-2-(2-methoxyethoxy)phenyl]ethylamino]-5-chloropyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 138505235) has the molecular formula C25H31BrClN3O5 and a molecular weight of 568.90 g/mol. Its IUPAC name is 4-[[[6-[1-[5-bromo-2-(2-methoxyethoxy)phenyl]ethylamino]-5-chloropyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[[6-[1-[5-bromo-2-(2-methoxyethoxy)phenyl]ethylamino]-5-chloropyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
• PubChem CID: 138505235
• Molecular Formula: C25H31BrClN3O5
• Molecular Weight: 568.90 g/mol
• Exact Mass: 567.11
• IUPAC Name: 4-[[[6-[1-[5-bromo-2-(2-methoxyethoxy)phenyl]ethylamino]-5-chloropyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
• SMILES: COCCOc1ccc(Br)cc1C(C)Nc1ncc(C(=O)NCC2CCC(C(=O)O)CC2)cc1Cl
• InChI: InChI=1S/C25H31BrClN3O5/c1-15(20-12-19(26)7-8-22(20)35-10-9-34-2)30-23-21(27)11-18(14-28-23)24(31)29-13-16-3-5-17(6-4-16)25(32)33/h7-8,11-12,14-17H,3-6,9-10,13H2,1-2H3,(H,28,30)(H,29,31)(H,32,33)
• InChIKey: LMIOUVMWXXCNQR-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 109.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.90
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[[6-[1-[5-bromo-2-(2-methoxyethoxy)phenyl]ethylamino]-5-chloropyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[[[6-[1-[5-bromo-2-(2-methoxyethoxy)phenyl]ethylamino]-5-chloropyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 138505235) is 4-[[[6-[1-[5-bromo-2-(2-methoxyethoxy)phenyl]ethylamino]-5-chloropyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[[[6-[1-[5-bromo-2-(2-methoxyethoxy)phenyl]ethylamino]-5-chloropyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[[[6-[1-[5-bromo-2-(2-methoxyethoxy)phenyl]ethylamino]-5-chloropyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid is COCCOc1ccc(Br)cc1C(C)Nc1ncc(C(=O)NCC2CCC(C(=O)O)CC2)cc1Cl.

What is the InChIKey of 4-[[[6-[1-[5-bromo-2-(2-methoxyethoxy)phenyl]ethylamino]-5-chloropyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?

The InChIKey is LMIOUVMWXXCNQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BrClN3O5/c1-15(20-12-19(26)7-8-22(20)35-10-9-34-2)30-23-21(27)11-18(14-28-23)24(31)29-13-16-3-5-17(6-4-16)25(32)33/h7-8,11-12,14-17H,3-6,9-10,13H2,1-2H3,(H,28,30)(H,29,31)(H,32,33).

What are the key properties of 4-[[[6-[1-[5-bromo-2-(2-methoxyethoxy)phenyl]ethylamino]-5-chloropyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid?

4-[[[6-[1-[5-bromo-2-(2-methoxyethoxy)phenyl]ethylamino]-5-chloropyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 568.90 g/mol, XLogP of 5.32, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[6-[1-[5-bromo-2-(2-methoxyethoxy)phenyl]ethylamino]-5-chloropyridine-3-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 138505235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).