N-(3-anilinophenyl)-3-[(6-cyanoquinolin-4-yl)amino]-5-fluorobenzamide

C₂₉H₂₀FN₅O — CID 170001829

About N-(3-anilinophenyl)-3-[(6-cyanoquinolin-4-yl)amino]-5-fluorobenzamide

N-(3-anilinophenyl)-3-[(6-cyanoquinolin-4-yl)amino]-5-fluorobenzamide (PubChem CID 170001829) has the molecular formula C₂₉H₂₀FN₅O and a molecular weight of 473.51 g/mol. Its IUPAC name is N-(3-anilinophenyl)-3-[(6-cyanoquinolin-4-yl)amino]-5-fluorobenzamide.

Molecular Properties

• Compound Name: N-(3-anilinophenyl)-3-[(6-cyanoquinolin-4-yl)amino]-5-fluorobenzamide
• PubChem CID: 170001829
• Molecular Formula: C₂₉H₂₀FN₅O
• Molecular Weight: 473.51 g/mol
• Exact Mass: 473.17
• IUPAC Name: N-(3-anilinophenyl)-3-[(6-cyanoquinolin-4-yl)amino]-5-fluorobenzamide
• SMILES: N#Cc1ccc2nccc(Nc3cc(F)cc(C(=O)Nc4cccc(Nc5ccccc5)c4)c3)c2c1
• InChI: InChI=1S/C29H20FN5O/c30-21-14-20(29(36)35-24-8-4-7-23(17-24)33-22-5-2-1-3-6-22)15-25(16-21)34-28-11-12-32-27-10-9-19(18-31)13-26(27)28/h1-17,33H,(H,32,34)(H,35,36)
• InChIKey: RIJPTSJDNIVQMI-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 89.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.51
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(3-anilinophenyl)-3-[(6-cyanoquinolin-4-yl)amino]-5-fluorobenzamide?

The IUPAC name of N-(3-anilinophenyl)-3-[(6-cyanoquinolin-4-yl)amino]-5-fluorobenzamide (CID 170001829) is N-(3-anilinophenyl)-3-[(6-cyanoquinolin-4-yl)amino]-5-fluorobenzamide.

What is the SMILES notation for N-(3-anilinophenyl)-3-[(6-cyanoquinolin-4-yl)amino]-5-fluorobenzamide?

The canonical SMILES for N-(3-anilinophenyl)-3-[(6-cyanoquinolin-4-yl)amino]-5-fluorobenzamide is N#Cc1ccc2nccc(Nc3cc(F)cc(C(=O)Nc4cccc(Nc5ccccc5)c4)c3)c2c1.

What is the InChIKey of N-(3-anilinophenyl)-3-[(6-cyanoquinolin-4-yl)amino]-5-fluorobenzamide?

The InChIKey is RIJPTSJDNIVQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20FN5O/c30-21-14-20(29(36)35-24-8-4-7-23(17-24)33-22-5-2-1-3-6-22)15-25(16-21)34-28-11-12-32-27-10-9-19(18-31)13-26(27)28/h1-17,33H,(H,32,34)(H,35,36).

What are the key properties of N-(3-anilinophenyl)-3-[(6-cyanoquinolin-4-yl)amino]-5-fluorobenzamide?

N-(3-anilinophenyl)-3-[(6-cyanoquinolin-4-yl)amino]-5-fluorobenzamide has a molecular weight of 473.51 g/mol, XLogP of 6.99, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-anilinophenyl)-3-[(6-cyanoquinolin-4-yl)amino]-5-fluorobenzamide is sourced from PubChem (CID 170001829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 170001829 — identifiers, structure, computed properties (public domain)

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