1-[4-[6-cyano-7-[3-(diethylamino)propoxy]quinolin-4-yl]oxy-2-fluorophenyl]-3-(2,4-difluorophenyl)urea

C30H28F3N5O3 — CID 10166579

About 1-[4-[6-cyano-7-[3-(diethylamino)propoxy]quinolin-4-yl]oxy-2-fluorophenyl]-3-(2,4-difluorophenyl)urea

1-[4-[6-cyano-7-[3-(diethylamino)propoxy]quinolin-4-yl]oxy-2-fluorophenyl]-3-(2,4-difluorophenyl)urea (PubChem CID 10166579) has the molecular formula C30H28F3N5O3 and a molecular weight of 563.58 g/mol. Its IUPAC name is 1-[4-[6-cyano-7-[3-(diethylamino)propoxy]quinolin-4-yl]oxy-2-fluorophenyl]-3-(2,4-difluorophenyl)urea.

Molecular Properties

• Compound Name: 1-[4-[6-cyano-7-[3-(diethylamino)propoxy]quinolin-4-yl]oxy-2-fluorophenyl]-3-(2,4-difluorophenyl)urea
• PubChem CID: 10166579
• Molecular Formula: C30H28F3N5O3
• Molecular Weight: 563.58 g/mol
• Exact Mass: 563.21
• IUPAC Name: 1-[4-[6-cyano-7-[3-(diethylamino)propoxy]quinolin-4-yl]oxy-2-fluorophenyl]-3-(2,4-difluorophenyl)urea
• SMILES: CCN(CC)CCCOc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(F)cc4F)c(F)c3)c2cc1C#N
• InChI: InChI=1S/C30H28F3N5O3/c1-3-38(4-2)12-5-13-40-29-17-27-22(14-19(29)18-34)28(10-11-35-27)41-21-7-9-26(24(33)16-21)37-30(39)36-25-8-6-20(31)15-23(25)32/h6-11,14-17H,3-5,12-13H2,1-2H3,(H2,36,37,39)
• InChIKey: UKGTUIKXYXNNFH-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 99.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.58
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-cyano-7-[3-(diethylamino)propoxy]quinolin-4-yl]oxy-2-fluorophenyl]-3-(2,4-difluorophenyl)urea?

The IUPAC name of 1-[4-[6-cyano-7-[3-(diethylamino)propoxy]quinolin-4-yl]oxy-2-fluorophenyl]-3-(2,4-difluorophenyl)urea (CID 10166579) is 1-[4-[6-cyano-7-[3-(diethylamino)propoxy]quinolin-4-yl]oxy-2-fluorophenyl]-3-(2,4-difluorophenyl)urea.

What is the SMILES notation for 1-[4-[6-cyano-7-[3-(diethylamino)propoxy]quinolin-4-yl]oxy-2-fluorophenyl]-3-(2,4-difluorophenyl)urea?

The canonical SMILES for 1-[4-[6-cyano-7-[3-(diethylamino)propoxy]quinolin-4-yl]oxy-2-fluorophenyl]-3-(2,4-difluorophenyl)urea is CCN(CC)CCCOc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(F)cc4F)c(F)c3)c2cc1C#N.

What is the InChIKey of 1-[4-[6-cyano-7-[3-(diethylamino)propoxy]quinolin-4-yl]oxy-2-fluorophenyl]-3-(2,4-difluorophenyl)urea?

The InChIKey is UKGTUIKXYXNNFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N5O3/c1-3-38(4-2)12-5-13-40-29-17-27-22(14-19(29)18-34)28(10-11-35-27)41-21-7-9-26(24(33)16-21)37-30(39)36-25-8-6-20(31)15-23(25)32/h6-11,14-17H,3-5,12-13H2,1-2H3,(H2,36,37,39).

What are the key properties of 1-[4-[6-cyano-7-[3-(diethylamino)propoxy]quinolin-4-yl]oxy-2-fluorophenyl]-3-(2,4-difluorophenyl)urea?

1-[4-[6-cyano-7-[3-(diethylamino)propoxy]quinolin-4-yl]oxy-2-fluorophenyl]-3-(2,4-difluorophenyl)urea has a molecular weight of 563.58 g/mol, XLogP of 7.07, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-cyano-7-[3-(diethylamino)propoxy]quinolin-4-yl]oxy-2-fluorophenyl]-3-(2,4-difluorophenyl)urea is sourced from PubChem (CID 10166579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).