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

C27H23F2N5O5S — CID 22936572

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

1-[4-[6-cyano-7-[3-(methanesulfonamido)propoxy]quinolin-4-yl]oxy-2-fluorophenyl]-3-(4-fluorophenyl)urea (PubChem CID 22936572) has the molecular formula C27H23F2N5O5S and a molecular weight of 567.57 g/mol. Its IUPAC name is 1-[4-[6-cyano-7-[3-(methanesulfonamido)propoxy]quinolin-4-yl]oxy-2-fluorophenyl]-3-(4-fluorophenyl)urea.

Molecular Properties

• Compound Name: 1-[4-[6-cyano-7-[3-(methanesulfonamido)propoxy]quinolin-4-yl]oxy-2-fluorophenyl]-3-(4-fluorophenyl)urea
• PubChem CID: 22936572
• Molecular Formula: C27H23F2N5O5S
• Molecular Weight: 567.57 g/mol
• Exact Mass: 567.14
• IUPAC Name: 1-[4-[6-cyano-7-[3-(methanesulfonamido)propoxy]quinolin-4-yl]oxy-2-fluorophenyl]-3-(4-fluorophenyl)urea
• SMILES: CS(=O)(=O)NCCCOc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(F)cc4)c(F)c3)c2cc1C#N
• InChI: InChI=1S/C27H23F2N5O5S/c1-40(36,37)32-10-2-12-38-26-15-24-21(13-17(26)16-30)25(9-11-31-24)39-20-7-8-23(22(29)14-20)34-27(35)33-19-5-3-18(28)4-6-19/h3-9,11,13-15,32H,2,10,12H2,1H3,(H2,33,34,35)
• InChIKey: OIMHPOFBQCAIQQ-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 142.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.57
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-(methanesulfonamido)propoxy]quinolin-4-yl]oxy-2-fluorophenyl]-3-(4-fluorophenyl)urea?

The IUPAC name of 1-[4-[6-cyano-7-[3-(methanesulfonamido)propoxy]quinolin-4-yl]oxy-2-fluorophenyl]-3-(4-fluorophenyl)urea (CID 22936572) is 1-[4-[6-cyano-7-[3-(methanesulfonamido)propoxy]quinolin-4-yl]oxy-2-fluorophenyl]-3-(4-fluorophenyl)urea.

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

The canonical SMILES for 1-[4-[6-cyano-7-[3-(methanesulfonamido)propoxy]quinolin-4-yl]oxy-2-fluorophenyl]-3-(4-fluorophenyl)urea is CS(=O)(=O)NCCCOc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(F)cc4)c(F)c3)c2cc1C#N.

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

The InChIKey is OIMHPOFBQCAIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2N5O5S/c1-40(36,37)32-10-2-12-38-26-15-24-21(13-17(26)16-30)25(9-11-31-24)39-20-7-8-23(22(29)14-20)34-27(35)33-19-5-3-18(28)4-6-19/h3-9,11,13-15,32H,2,10,12H2,1H3,(H2,33,34,35).

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

1-[4-[6-cyano-7-[3-(methanesulfonamido)propoxy]quinolin-4-yl]oxy-2-fluorophenyl]-3-(4-fluorophenyl)urea has a molecular weight of 567.57 g/mol, XLogP of 5.14, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-cyano-7-[3-(methanesulfonamido)propoxy]quinolin-4-yl]oxy-2-fluorophenyl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 22936572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).