1-[2,5-difluoro-3-(3-imidazol-1-ylquinoline-6-carbonyl)phenyl]-3-(3-fluorophenyl)urea

C26H16F3N5O2 — CID 90082918

About 1-[2,5-difluoro-3-(3-imidazol-1-ylquinoline-6-carbonyl)phenyl]-3-(3-fluorophenyl)urea

1-[2,5-difluoro-3-(3-imidazol-1-ylquinoline-6-carbonyl)phenyl]-3-(3-fluorophenyl)urea (PubChem CID 90082918) has the molecular formula C26H16F3N5O2 and a molecular weight of 487.44 g/mol. Its IUPAC name is 1-[2,5-difluoro-3-(3-imidazol-1-ylquinoline-6-carbonyl)phenyl]-3-(3-fluorophenyl)urea.

Molecular Properties

• Compound Name: 1-[2,5-difluoro-3-(3-imidazol-1-ylquinoline-6-carbonyl)phenyl]-3-(3-fluorophenyl)urea
• PubChem CID: 90082918
• Molecular Formula: C26H16F3N5O2
• Molecular Weight: 487.44 g/mol
• Exact Mass: 487.13
• IUPAC Name: 1-[2,5-difluoro-3-(3-imidazol-1-ylquinoline-6-carbonyl)phenyl]-3-(3-fluorophenyl)urea
• SMILES: O=C(Nc1cccc(F)c1)Nc1cc(F)cc(C(=O)c2ccc3ncc(-n4ccnc4)cc3c2)c1F
• InChI: InChI=1S/C26H16F3N5O2/c27-17-2-1-3-19(10-17)32-26(36)33-23-12-18(28)11-21(24(23)29)25(35)15-4-5-22-16(8-15)9-20(13-31-22)34-7-6-30-14-34/h1-14H,(H2,32,33,36)
• InChIKey: GCTCVEMKBZRYAH-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.44
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-difluoro-3-(3-imidazol-1-ylquinoline-6-carbonyl)phenyl]-3-(3-fluorophenyl)urea?

The IUPAC name of 1-[2,5-difluoro-3-(3-imidazol-1-ylquinoline-6-carbonyl)phenyl]-3-(3-fluorophenyl)urea (CID 90082918) is 1-[2,5-difluoro-3-(3-imidazol-1-ylquinoline-6-carbonyl)phenyl]-3-(3-fluorophenyl)urea.

What is the SMILES notation for 1-[2,5-difluoro-3-(3-imidazol-1-ylquinoline-6-carbonyl)phenyl]-3-(3-fluorophenyl)urea?

The canonical SMILES for 1-[2,5-difluoro-3-(3-imidazol-1-ylquinoline-6-carbonyl)phenyl]-3-(3-fluorophenyl)urea is O=C(Nc1cccc(F)c1)Nc1cc(F)cc(C(=O)c2ccc3ncc(-n4ccnc4)cc3c2)c1F.

What is the InChIKey of 1-[2,5-difluoro-3-(3-imidazol-1-ylquinoline-6-carbonyl)phenyl]-3-(3-fluorophenyl)urea?

The InChIKey is GCTCVEMKBZRYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16F3N5O2/c27-17-2-1-3-19(10-17)32-26(36)33-23-12-18(28)11-21(24(23)29)25(35)15-4-5-22-16(8-15)9-20(13-31-22)34-7-6-30-14-34/h1-14H,(H2,32,33,36).

What are the key properties of 1-[2,5-difluoro-3-(3-imidazol-1-ylquinoline-6-carbonyl)phenyl]-3-(3-fluorophenyl)urea?

1-[2,5-difluoro-3-(3-imidazol-1-ylquinoline-6-carbonyl)phenyl]-3-(3-fluorophenyl)urea has a molecular weight of 487.44 g/mol, XLogP of 5.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,5-difluoro-3-(3-imidazol-1-ylquinoline-6-carbonyl)phenyl]-3-(3-fluorophenyl)urea is sourced from PubChem (CID 90082918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).