8-[8-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-2-oxopropyl]quinolin-5-yl]oxy-2-methyl-4H-pyrido[2,3-b]pyrazin-3-one

C27H18F4N4O3 — CID 58171685

About 8-[8-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-2-oxopropyl]quinolin-5-yl]oxy-2-methyl-4H-pyrido[2,3-b]pyrazin-3-one

8-[8-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-2-oxopropyl]quinolin-5-yl]oxy-2-methyl-4H-pyrido[2,3-b]pyrazin-3-one (PubChem CID 58171685) has the molecular formula C27H18F4N4O3 and a molecular weight of 522.46 g/mol. Its IUPAC name is 8-[8-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-2-oxopropyl]quinolin-5-yl]oxy-2-methyl-4H-pyrido[2,3-b]pyrazin-3-one.

Molecular Properties

• Compound Name: 8-[8-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-2-oxopropyl]quinolin-5-yl]oxy-2-methyl-4H-pyrido[2,3-b]pyrazin-3-one
• PubChem CID: 58171685
• Molecular Formula: C27H18F4N4O3
• Molecular Weight: 522.46 g/mol
• Exact Mass: 522.13
• IUPAC Name: 8-[8-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-2-oxopropyl]quinolin-5-yl]oxy-2-methyl-4H-pyrido[2,3-b]pyrazin-3-one
• SMILES: Cc1nc2c(Oc3ccc(CC(=O)Cc4cc(C(F)(F)F)ccc4F)c4ncccc34)ccnc2[nH]c1=O
• InChI: InChI=1S/C27H18F4N4O3/c1-14-26(37)35-25-24(34-14)22(8-10-33-25)38-21-7-4-15(23-19(21)3-2-9-32-23)12-18(36)13-16-11-17(27(29,30)31)5-6-20(16)28/h2-11H,12-13H2,1H3,(H,33,35,37)
• InChIKey: UHPLRWKVWPHJKY-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 97.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.46
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-[8-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-2-oxopropyl]quinolin-5-yl]oxy-2-methyl-4H-pyrido[2,3-b]pyrazin-3-one?

The IUPAC name of 8-[8-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-2-oxopropyl]quinolin-5-yl]oxy-2-methyl-4H-pyrido[2,3-b]pyrazin-3-one (CID 58171685) is 8-[8-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-2-oxopropyl]quinolin-5-yl]oxy-2-methyl-4H-pyrido[2,3-b]pyrazin-3-one.

What is the SMILES notation for 8-[8-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-2-oxopropyl]quinolin-5-yl]oxy-2-methyl-4H-pyrido[2,3-b]pyrazin-3-one?

The canonical SMILES for 8-[8-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-2-oxopropyl]quinolin-5-yl]oxy-2-methyl-4H-pyrido[2,3-b]pyrazin-3-one is Cc1nc2c(Oc3ccc(CC(=O)Cc4cc(C(F)(F)F)ccc4F)c4ncccc34)ccnc2[nH]c1=O.

What is the InChIKey of 8-[8-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-2-oxopropyl]quinolin-5-yl]oxy-2-methyl-4H-pyrido[2,3-b]pyrazin-3-one?

The InChIKey is UHPLRWKVWPHJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F4N4O3/c1-14-26(37)35-25-24(34-14)22(8-10-33-25)38-21-7-4-15(23-19(21)3-2-9-32-23)12-18(36)13-16-11-17(27(29,30)31)5-6-20(16)28/h2-11H,12-13H2,1H3,(H,33,35,37).

What are the key properties of 8-[8-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-2-oxopropyl]quinolin-5-yl]oxy-2-methyl-4H-pyrido[2,3-b]pyrazin-3-one?

8-[8-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-2-oxopropyl]quinolin-5-yl]oxy-2-methyl-4H-pyrido[2,3-b]pyrazin-3-one has a molecular weight of 522.46 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[8-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-2-oxopropyl]quinolin-5-yl]oxy-2-methyl-4H-pyrido[2,3-b]pyrazin-3-one is sourced from PubChem (CID 58171685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).