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

C28H17F3N4O2 — CID 90080643

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

1-[2,5-difluoro-3-(3-pyridin-3-ylquinoline-6-carbonyl)phenyl]-3-(3-fluorophenyl)urea (PubChem CID 90080643) has the molecular formula C28H17F3N4O2 and a molecular weight of 498.46 g/mol. Its IUPAC name is 1-[2,5-difluoro-3-(3-pyridin-3-ylquinoline-6-carbonyl)phenyl]-3-(3-fluorophenyl)urea.

Molecular Properties

• Compound Name: 1-[2,5-difluoro-3-(3-pyridin-3-ylquinoline-6-carbonyl)phenyl]-3-(3-fluorophenyl)urea
• PubChem CID: 90080643
• Molecular Formula: C28H17F3N4O2
• Molecular Weight: 498.46 g/mol
• Exact Mass: 498.13
• IUPAC Name: 1-[2,5-difluoro-3-(3-pyridin-3-ylquinoline-6-carbonyl)phenyl]-3-(3-fluorophenyl)urea
• SMILES: O=C(Nc1cccc(F)c1)Nc1cc(F)cc(C(=O)c2ccc3ncc(-c4cccnc4)cc3c2)c1F
• InChI: InChI=1S/C28H17F3N4O2/c29-20-4-1-5-22(11-20)34-28(37)35-25-13-21(30)12-23(26(25)31)27(36)16-6-7-24-18(9-16)10-19(15-33-24)17-3-2-8-32-14-17/h1-15H,(H2,34,35,37)
• InChIKey: FHAADKHIOBBXSY-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 83.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.46
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[2,5-difluoro-3-(3-pyridin-3-ylquinoline-6-carbonyl)phenyl]-3-(3-fluorophenyl)urea (CID 90080643) is 1-[2,5-difluoro-3-(3-pyridin-3-ylquinoline-6-carbonyl)phenyl]-3-(3-fluorophenyl)urea.

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

The canonical SMILES for 1-[2,5-difluoro-3-(3-pyridin-3-ylquinoline-6-carbonyl)phenyl]-3-(3-fluorophenyl)urea is O=C(Nc1cccc(F)c1)Nc1cc(F)cc(C(=O)c2ccc3ncc(-c4cccnc4)cc3c2)c1F.

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

The InChIKey is FHAADKHIOBBXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17F3N4O2/c29-20-4-1-5-22(11-20)34-28(37)35-25-13-21(30)12-23(26(25)31)27(36)16-6-7-24-18(9-16)10-19(15-33-24)17-3-2-8-32-14-17/h1-15H,(H2,34,35,37).

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

1-[2,5-difluoro-3-(3-pyridin-3-ylquinoline-6-carbonyl)phenyl]-3-(3-fluorophenyl)urea has a molecular weight of 498.46 g/mol, XLogP of 6.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,5-difluoro-3-(3-pyridin-3-ylquinoline-6-carbonyl)phenyl]-3-(3-fluorophenyl)urea is sourced from PubChem (CID 90080643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).