3-[3-bromo-5-fluoro-4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione

C23H14BrF4N5O4 — CID 165167042

About 3-[3-bromo-5-fluoro-4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione

3-[3-bromo-5-fluoro-4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione (PubChem CID 165167042) has the molecular formula C23H14BrF4N5O4 and a molecular weight of 580.29 g/mol. Its IUPAC name is 3-[3-bromo-5-fluoro-4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[3-bromo-5-fluoro-4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione
• PubChem CID: 165167042
• Molecular Formula: C23H14BrF4N5O4
• Molecular Weight: 580.29 g/mol
• Exact Mass: 579.02
• IUPAC Name: 3-[3-bromo-5-fluoro-4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione
• SMILES: O=C1CCc2c(Oc3c(F)cc(N4C(=O)CN(c5cncc(C(F)(F)F)c5)C4=O)cc3Br)ccnc2N1
• InChI: InChI=1S/C23H14BrF4N5O4/c24-15-6-12(7-16(25)20(15)37-17-3-4-30-21-14(17)1-2-18(34)31-21)33-19(35)10-32(22(33)36)13-5-11(8-29-9-13)23(26,27)28/h3-9H,1-2,10H2,(H,30,31,34)
• InChIKey: KEHNFWSIOSGKJH-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 104.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.29
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-5-fluoro-4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione?

The IUPAC name of 3-[3-bromo-5-fluoro-4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione (CID 165167042) is 3-[3-bromo-5-fluoro-4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione.

What is the SMILES notation for 3-[3-bromo-5-fluoro-4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione?

The canonical SMILES for 3-[3-bromo-5-fluoro-4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione is O=C1CCc2c(Oc3c(F)cc(N4C(=O)CN(c5cncc(C(F)(F)F)c5)C4=O)cc3Br)ccnc2N1.

What is the InChIKey of 3-[3-bromo-5-fluoro-4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione?

The InChIKey is KEHNFWSIOSGKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14BrF4N5O4/c24-15-6-12(7-16(25)20(15)37-17-3-4-30-21-14(17)1-2-18(34)31-21)33-19(35)10-32(22(33)36)13-5-11(8-29-9-13)23(26,27)28/h3-9H,1-2,10H2,(H,30,31,34).

What are the key properties of 3-[3-bromo-5-fluoro-4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione?

3-[3-bromo-5-fluoro-4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione has a molecular weight of 580.29 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-bromo-5-fluoro-4-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]phenyl]-1-[5-(trifluoromethyl)-3-pyridinyl]imidazolidine-2,4-dione is sourced from PubChem (CID 165167042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).