1-[3,4-difluoro-5-(3-imidazol-1-ylquinoxaline-6-carbonyl)phenyl]-3-(3-fluorophenyl)urea

C25H15F3N6O2 — CID 89445176

About 1-[3,4-difluoro-5-(3-imidazol-1-ylquinoxaline-6-carbonyl)phenyl]-3-(3-fluorophenyl)urea

1-[3,4-difluoro-5-(3-imidazol-1-ylquinoxaline-6-carbonyl)phenyl]-3-(3-fluorophenyl)urea (PubChem CID 89445176) has the molecular formula C25H15F3N6O2 and a molecular weight of 488.43 g/mol. Its IUPAC name is 1-[3,4-difluoro-5-(3-imidazol-1-ylquinoxaline-6-carbonyl)phenyl]-3-(3-fluorophenyl)urea.

Molecular Properties

• Compound Name: 1-[3,4-difluoro-5-(3-imidazol-1-ylquinoxaline-6-carbonyl)phenyl]-3-(3-fluorophenyl)urea
• PubChem CID: 89445176
• Molecular Formula: C25H15F3N6O2
• Molecular Weight: 488.43 g/mol
• Exact Mass: 488.12
• IUPAC Name: 1-[3,4-difluoro-5-(3-imidazol-1-ylquinoxaline-6-carbonyl)phenyl]-3-(3-fluorophenyl)urea
• SMILES: O=C(Nc1cccc(F)c1)Nc1cc(F)c(F)c(C(=O)c2ccc3ncc(-n4ccnc4)nc3c2)c1
• InChI: InChI=1S/C25H15F3N6O2/c26-15-2-1-3-16(9-15)31-25(36)32-17-10-18(23(28)19(27)11-17)24(35)14-4-5-20-21(8-14)33-22(12-30-20)34-7-6-29-13-34/h1-13H,(H2,31,32,36)
• InChIKey: SNPIFOLXIXHBFS-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 101.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.43
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[3,4-difluoro-5-(3-imidazol-1-ylquinoxaline-6-carbonyl)phenyl]-3-(3-fluorophenyl)urea?

The IUPAC name of 1-[3,4-difluoro-5-(3-imidazol-1-ylquinoxaline-6-carbonyl)phenyl]-3-(3-fluorophenyl)urea (CID 89445176) is 1-[3,4-difluoro-5-(3-imidazol-1-ylquinoxaline-6-carbonyl)phenyl]-3-(3-fluorophenyl)urea.

What is the SMILES notation for 1-[3,4-difluoro-5-(3-imidazol-1-ylquinoxaline-6-carbonyl)phenyl]-3-(3-fluorophenyl)urea?

The canonical SMILES for 1-[3,4-difluoro-5-(3-imidazol-1-ylquinoxaline-6-carbonyl)phenyl]-3-(3-fluorophenyl)urea is O=C(Nc1cccc(F)c1)Nc1cc(F)c(F)c(C(=O)c2ccc3ncc(-n4ccnc4)nc3c2)c1.

What is the InChIKey of 1-[3,4-difluoro-5-(3-imidazol-1-ylquinoxaline-6-carbonyl)phenyl]-3-(3-fluorophenyl)urea?

The InChIKey is SNPIFOLXIXHBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15F3N6O2/c26-15-2-1-3-16(9-15)31-25(36)32-17-10-18(23(28)19(27)11-17)24(35)14-4-5-20-21(8-14)33-22(12-30-20)34-7-6-29-13-34/h1-13H,(H2,31,32,36).

What are the key properties of 1-[3,4-difluoro-5-(3-imidazol-1-ylquinoxaline-6-carbonyl)phenyl]-3-(3-fluorophenyl)urea?

1-[3,4-difluoro-5-(3-imidazol-1-ylquinoxaline-6-carbonyl)phenyl]-3-(3-fluorophenyl)urea has a molecular weight of 488.43 g/mol, XLogP of 5.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3,4-difluoro-5-(3-imidazol-1-ylquinoxaline-6-carbonyl)phenyl]-3-(3-fluorophenyl)urea is sourced from PubChem (CID 89445176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).