2-[[2-[6-[4-[4-[(6-chloropyridine-3-carbonyl)amino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid

C32H29ClN4O6 — CID 20602270

About 2-[[2-[6-[4-[4-[(6-chloropyridine-3-carbonyl)amino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid

2-[[2-[6-[4-[4-[(6-chloropyridine-3-carbonyl)amino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid (PubChem CID 20602270) has the molecular formula C32H29ClN4O6 and a molecular weight of 601.06 g/mol. Its IUPAC name is 2-[[2-[6-[4-[4-[(6-chloropyridine-3-carbonyl)amino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 2-[[2-[6-[4-[4-[(6-chloropyridine-3-carbonyl)amino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid
• PubChem CID: 20602270
• Molecular Formula: C32H29ClN4O6
• Molecular Weight: 601.06 g/mol
• Exact Mass: 600.18
• IUPAC Name: 2-[[2-[6-[4-[4-[(6-chloropyridine-3-carbonyl)amino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid
• SMILES: O=C(Cc1ccc(Oc2ccc(OC3CCC(NC(=O)c4ccc(Cl)nc4)CC3)cc2)nc1)Nc1ccccc1C(=O)O
• InChI: InChI=1S/C32H29ClN4O6/c33-28-15-6-21(19-34-28)31(39)36-22-7-9-23(10-8-22)42-24-11-13-25(14-12-24)43-30-16-5-20(18-35-30)17-29(38)37-27-4-2-1-3-26(27)32(40)41/h1-6,11-16,18-19,22-23H,7-10,17H2,(H,36,39)(H,37,38)(H,40,41)
• InChIKey: BFJAGVNDVHLYNY-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 139.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.06
LogP ≤ 5	5.92
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-[[2-[6-[4-[4-[(6-chloropyridine-3-carbonyl)amino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid?

The IUPAC name of 2-[[2-[6-[4-[4-[(6-chloropyridine-3-carbonyl)amino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid (CID 20602270) is 2-[[2-[6-[4-[4-[(6-chloropyridine-3-carbonyl)amino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid.

What is the SMILES notation for 2-[[2-[6-[4-[4-[(6-chloropyridine-3-carbonyl)amino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid?

The canonical SMILES for 2-[[2-[6-[4-[4-[(6-chloropyridine-3-carbonyl)amino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid is O=C(Cc1ccc(Oc2ccc(OC3CCC(NC(=O)c4ccc(Cl)nc4)CC3)cc2)nc1)Nc1ccccc1C(=O)O.

What is the InChIKey of 2-[[2-[6-[4-[4-[(6-chloropyridine-3-carbonyl)amino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid?

The InChIKey is BFJAGVNDVHLYNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClN4O6/c33-28-15-6-21(19-34-28)31(39)36-22-7-9-23(10-8-22)42-24-11-13-25(14-12-24)43-30-16-5-20(18-35-30)17-29(38)37-27-4-2-1-3-26(27)32(40)41/h1-6,11-16,18-19,22-23H,7-10,17H2,(H,36,39)(H,37,38)(H,40,41).

What are the key properties of 2-[[2-[6-[4-[4-[(6-chloropyridine-3-carbonyl)amino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid?

2-[[2-[6-[4-[4-[(6-chloropyridine-3-carbonyl)amino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid has a molecular weight of 601.06 g/mol, XLogP of 5.92, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[6-[4-[4-[(6-chloropyridine-3-carbonyl)amino]cyclohexyl]oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 20602270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).