2-[[6-[4-[4-[(5,6-dichloropyridine-3-carbonyl)amino]cyclohexyl]oxyphenoxy]pyridine-3-carbonyl]amino]benzoic acid

C31H26Cl2N4O6 — CID 20602678

About 2-[[6-[4-[4-[(5,6-dichloropyridine-3-carbonyl)amino]cyclohexyl]oxyphenoxy]pyridine-3-carbonyl]amino]benzoic acid

2-[[6-[4-[4-[(5,6-dichloropyridine-3-carbonyl)amino]cyclohexyl]oxyphenoxy]pyridine-3-carbonyl]amino]benzoic acid (PubChem CID 20602678) has the molecular formula C31H26Cl2N4O6 and a molecular weight of 621.48 g/mol. Its IUPAC name is 2-[[6-[4-[4-[(5,6-dichloropyridine-3-carbonyl)amino]cyclohexyl]oxyphenoxy]pyridine-3-carbonyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 2-[[6-[4-[4-[(5,6-dichloropyridine-3-carbonyl)amino]cyclohexyl]oxyphenoxy]pyridine-3-carbonyl]amino]benzoic acid
• PubChem CID: 20602678
• Molecular Formula: C31H26Cl2N4O6
• Molecular Weight: 621.48 g/mol
• Exact Mass: 620.12
• IUPAC Name: 2-[[6-[4-[4-[(5,6-dichloropyridine-3-carbonyl)amino]cyclohexyl]oxyphenoxy]pyridine-3-carbonyl]amino]benzoic acid
• SMILES: O=C(Nc1ccccc1C(=O)O)c1ccc(Oc2ccc(OC3CCC(NC(=O)c4cnc(Cl)c(Cl)c4)CC3)cc2)nc1
• InChI: InChI=1S/C31H26Cl2N4O6/c32-25-15-19(17-35-28(25)33)30(39)36-20-6-8-21(9-7-20)42-22-10-12-23(13-11-22)43-27-14-5-18(16-34-27)29(38)37-26-4-2-1-3-24(26)31(40)41/h1-5,10-17,20-21H,6-9H2,(H,36,39)(H,37,38)(H,40,41)
• InChIKey: YJSOMNHJCRBIKF-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 139.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.48
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[4-[4-[(5,6-dichloropyridine-3-carbonyl)amino]cyclohexyl]oxyphenoxy]pyridine-3-carbonyl]amino]benzoic acid?

The IUPAC name of 2-[[6-[4-[4-[(5,6-dichloropyridine-3-carbonyl)amino]cyclohexyl]oxyphenoxy]pyridine-3-carbonyl]amino]benzoic acid (CID 20602678) is 2-[[6-[4-[4-[(5,6-dichloropyridine-3-carbonyl)amino]cyclohexyl]oxyphenoxy]pyridine-3-carbonyl]amino]benzoic acid.

What is the SMILES notation for 2-[[6-[4-[4-[(5,6-dichloropyridine-3-carbonyl)amino]cyclohexyl]oxyphenoxy]pyridine-3-carbonyl]amino]benzoic acid?

The canonical SMILES for 2-[[6-[4-[4-[(5,6-dichloropyridine-3-carbonyl)amino]cyclohexyl]oxyphenoxy]pyridine-3-carbonyl]amino]benzoic acid is O=C(Nc1ccccc1C(=O)O)c1ccc(Oc2ccc(OC3CCC(NC(=O)c4cnc(Cl)c(Cl)c4)CC3)cc2)nc1.

What is the InChIKey of 2-[[6-[4-[4-[(5,6-dichloropyridine-3-carbonyl)amino]cyclohexyl]oxyphenoxy]pyridine-3-carbonyl]amino]benzoic acid?

The InChIKey is YJSOMNHJCRBIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26Cl2N4O6/c32-25-15-19(17-35-28(25)33)30(39)36-20-6-8-21(9-7-20)42-22-10-12-23(13-11-22)43-27-14-5-18(16-34-27)29(38)37-26-4-2-1-3-24(26)31(40)41/h1-5,10-17,20-21H,6-9H2,(H,36,39)(H,37,38)(H,40,41).

What are the key properties of 2-[[6-[4-[4-[(5,6-dichloropyridine-3-carbonyl)amino]cyclohexyl]oxyphenoxy]pyridine-3-carbonyl]amino]benzoic acid?

2-[[6-[4-[4-[(5,6-dichloropyridine-3-carbonyl)amino]cyclohexyl]oxyphenoxy]pyridine-3-carbonyl]amino]benzoic acid has a molecular weight of 621.48 g/mol, XLogP of 6.65, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[4-[4-[(5,6-dichloropyridine-3-carbonyl)amino]cyclohexyl]oxyphenoxy]pyridine-3-carbonyl]amino]benzoic acid is sourced from PubChem (CID 20602678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).