7-[(2-chloro-6-fluorophenyl)-[(5-chloro-4-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol

C22H16Cl2FN3O — CID 58543096

About 7-[(2-chloro-6-fluorophenyl)-[(5-chloro-4-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol

7-[(2-chloro-6-fluorophenyl)-[(5-chloro-4-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol (PubChem CID 58543096) has the molecular formula C22H16Cl2FN3O and a molecular weight of 428.29 g/mol. Its IUPAC name is 7-[(2-chloro-6-fluorophenyl)-[(5-chloro-4-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol.

Molecular Properties

• Compound Name: 7-[(2-chloro-6-fluorophenyl)-[(5-chloro-4-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol
• PubChem CID: 58543096
• Molecular Formula: C22H16Cl2FN3O
• Molecular Weight: 428.29 g/mol
• Exact Mass: 427.07
• IUPAC Name: 7-[(2-chloro-6-fluorophenyl)-[(5-chloro-4-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol
• SMILES: Cc1cc(NC(c2ccc3cccnc3c2O)c2c(F)cccc2Cl)ncc1Cl
• InChI: InChI=1S/C22H16Cl2FN3O/c1-12-10-18(27-11-16(12)24)28-21(19-15(23)5-2-6-17(19)25)14-8-7-13-4-3-9-26-20(13)22(14)29/h2-11,21,29H,1H3,(H,27,28)
• InChIKey: PNAUIUDAQFYZCG-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 58.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.29
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[(2-chloro-6-fluorophenyl)-[(5-chloro-4-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol?

The IUPAC name of 7-[(2-chloro-6-fluorophenyl)-[(5-chloro-4-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol (CID 58543096) is 7-[(2-chloro-6-fluorophenyl)-[(5-chloro-4-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol.

What is the SMILES notation for 7-[(2-chloro-6-fluorophenyl)-[(5-chloro-4-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol?

The canonical SMILES for 7-[(2-chloro-6-fluorophenyl)-[(5-chloro-4-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol is Cc1cc(NC(c2ccc3cccnc3c2O)c2c(F)cccc2Cl)ncc1Cl.

What is the InChIKey of 7-[(2-chloro-6-fluorophenyl)-[(5-chloro-4-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol?

The InChIKey is PNAUIUDAQFYZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2FN3O/c1-12-10-18(27-11-16(12)24)28-21(19-15(23)5-2-6-17(19)25)14-8-7-13-4-3-9-26-20(13)22(14)29/h2-11,21,29H,1H3,(H,27,28).

What are the key properties of 7-[(2-chloro-6-fluorophenyl)-[(5-chloro-4-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol?

7-[(2-chloro-6-fluorophenyl)-[(5-chloro-4-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol has a molecular weight of 428.29 g/mol, XLogP of 6.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(2-chloro-6-fluorophenyl)-[(5-chloro-4-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol is sourced from PubChem (CID 58543096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).