7-(3-aminopropoxy)-4-[2-chloro-4-[(6-chloro-2-pyridinyl)methoxy]-5-fluoroanilino]-6-methoxyquinoline-3-carbonitrile

C26H22Cl2FN5O3 — CID 177021098

About 7-(3-aminopropoxy)-4-[2-chloro-4-[(6-chloro-2-pyridinyl)methoxy]-5-fluoroanilino]-6-methoxyquinoline-3-carbonitrile

7-(3-aminopropoxy)-4-[2-chloro-4-[(6-chloro-2-pyridinyl)methoxy]-5-fluoroanilino]-6-methoxyquinoline-3-carbonitrile (PubChem CID 177021098) has the molecular formula C26H22Cl2FN5O3 and a molecular weight of 542.40 g/mol. Its IUPAC name is 7-(3-aminopropoxy)-4-[2-chloro-4-[(6-chloro-2-pyridinyl)methoxy]-5-fluoroanilino]-6-methoxyquinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 7-(3-aminopropoxy)-4-[2-chloro-4-[(6-chloro-2-pyridinyl)methoxy]-5-fluoroanilino]-6-methoxyquinoline-3-carbonitrile
• PubChem CID: 177021098
• Molecular Formula: C26H22Cl2FN5O3
• Molecular Weight: 542.40 g/mol
• Exact Mass: 541.11
• IUPAC Name: 7-(3-aminopropoxy)-4-[2-chloro-4-[(6-chloro-2-pyridinyl)methoxy]-5-fluoroanilino]-6-methoxyquinoline-3-carbonitrile
• SMILES: COc1cc2c(Nc3cc(F)c(OCc4cccc(Cl)n4)cc3Cl)c(C#N)cnc2cc1OCCCN
• InChI: InChI=1S/C26H22Cl2FN5O3/c1-35-23-8-17-20(11-24(23)36-7-3-6-30)32-13-15(12-31)26(17)34-21-10-19(29)22(9-18(21)27)37-14-16-4-2-5-25(28)33-16/h2,4-5,8-11,13H,3,6-7,14,30H2,1H3,(H,32,34)
• InChIKey: XBZBPQOUBTUBMU-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 115.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.40
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(3-aminopropoxy)-4-[2-chloro-4-[(6-chloro-2-pyridinyl)methoxy]-5-fluoroanilino]-6-methoxyquinoline-3-carbonitrile?

The IUPAC name of 7-(3-aminopropoxy)-4-[2-chloro-4-[(6-chloro-2-pyridinyl)methoxy]-5-fluoroanilino]-6-methoxyquinoline-3-carbonitrile (CID 177021098) is 7-(3-aminopropoxy)-4-[2-chloro-4-[(6-chloro-2-pyridinyl)methoxy]-5-fluoroanilino]-6-methoxyquinoline-3-carbonitrile.

What is the SMILES notation for 7-(3-aminopropoxy)-4-[2-chloro-4-[(6-chloro-2-pyridinyl)methoxy]-5-fluoroanilino]-6-methoxyquinoline-3-carbonitrile?

The canonical SMILES for 7-(3-aminopropoxy)-4-[2-chloro-4-[(6-chloro-2-pyridinyl)methoxy]-5-fluoroanilino]-6-methoxyquinoline-3-carbonitrile is COc1cc2c(Nc3cc(F)c(OCc4cccc(Cl)n4)cc3Cl)c(C#N)cnc2cc1OCCCN.

What is the InChIKey of 7-(3-aminopropoxy)-4-[2-chloro-4-[(6-chloro-2-pyridinyl)methoxy]-5-fluoroanilino]-6-methoxyquinoline-3-carbonitrile?

The InChIKey is XBZBPQOUBTUBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2FN5O3/c1-35-23-8-17-20(11-24(23)36-7-3-6-30)32-13-15(12-31)26(17)34-21-10-19(29)22(9-18(21)27)37-14-16-4-2-5-25(28)33-16/h2,4-5,8-11,13H,3,6-7,14,30H2,1H3,(H,32,34).

What are the key properties of 7-(3-aminopropoxy)-4-[2-chloro-4-[(6-chloro-2-pyridinyl)methoxy]-5-fluoroanilino]-6-methoxyquinoline-3-carbonitrile?

7-(3-aminopropoxy)-4-[2-chloro-4-[(6-chloro-2-pyridinyl)methoxy]-5-fluoroanilino]-6-methoxyquinoline-3-carbonitrile has a molecular weight of 542.40 g/mol, XLogP of 6.01, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3-aminopropoxy)-4-[2-chloro-4-[(6-chloro-2-pyridinyl)methoxy]-5-fluoroanilino]-6-methoxyquinoline-3-carbonitrile is sourced from PubChem (CID 177021098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).