4-[2-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-[4-fluoro-1-(2-methoxyethylimino)-1-oxothian-4-yl]-8-methylpyrido[2,3-d]pyrimidin-7-one

C25H28F4N4O3S — CID 166129942

About 4-[2-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-[4-fluoro-1-(2-methoxyethylimino)-1-oxothian-4-yl]-8-methylpyrido[2,3-d]pyrimidin-7-one

4-[2-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-[4-fluoro-1-(2-methoxyethylimino)-1-oxothian-4-yl]-8-methylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 166129942) has the molecular formula C25H28F4N4O3S and a molecular weight of 540.58 g/mol. Its IUPAC name is 4-[2-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-[4-fluoro-1-(2-methoxyethylimino)-1-oxothian-4-yl]-8-methylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 4-[2-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-[4-fluoro-1-(2-methoxyethylimino)-1-oxothian-4-yl]-8-methylpyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 166129942
• Molecular Formula: C25H28F4N4O3S
• Molecular Weight: 540.58 g/mol
• Exact Mass: 540.18
• IUPAC Name: 4-[2-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-[4-fluoro-1-(2-methoxyethylimino)-1-oxothian-4-yl]-8-methylpyrido[2,3-d]pyrimidin-7-one
• SMILES: COCCN=S1(=O)CCC(F)(c2cc3c(CCc4cccc(C(F)F)c4F)ncnc3n(C)c2=O)CC1
• InChI: InChI=1S/C25H28F4N4O3S/c1-33-23-18(20(30-15-31-23)7-6-16-4-3-5-17(21(16)26)22(27)28)14-19(24(33)34)25(29)8-12-37(35,13-9-25)32-10-11-36-2/h3-5,14-15,22H,6-13H2,1-2H3
• InChIKey: BUYYRPNHWQFLMH-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 86.44 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.58
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-[4-fluoro-1-(2-methoxyethylimino)-1-oxothian-4-yl]-8-methylpyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 4-[2-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-[4-fluoro-1-(2-methoxyethylimino)-1-oxothian-4-yl]-8-methylpyrido[2,3-d]pyrimidin-7-one (CID 166129942) is 4-[2-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-[4-fluoro-1-(2-methoxyethylimino)-1-oxothian-4-yl]-8-methylpyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 4-[2-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-[4-fluoro-1-(2-methoxyethylimino)-1-oxothian-4-yl]-8-methylpyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 4-[2-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-[4-fluoro-1-(2-methoxyethylimino)-1-oxothian-4-yl]-8-methylpyrido[2,3-d]pyrimidin-7-one is COCCN=S1(=O)CCC(F)(c2cc3c(CCc4cccc(C(F)F)c4F)ncnc3n(C)c2=O)CC1.

What is the InChIKey of 4-[2-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-[4-fluoro-1-(2-methoxyethylimino)-1-oxothian-4-yl]-8-methylpyrido[2,3-d]pyrimidin-7-one?

The InChIKey is BUYYRPNHWQFLMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F4N4O3S/c1-33-23-18(20(30-15-31-23)7-6-16-4-3-5-17(21(16)26)22(27)28)14-19(24(33)34)25(29)8-12-37(35,13-9-25)32-10-11-36-2/h3-5,14-15,22H,6-13H2,1-2H3.

What are the key properties of 4-[2-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-[4-fluoro-1-(2-methoxyethylimino)-1-oxothian-4-yl]-8-methylpyrido[2,3-d]pyrimidin-7-one?

4-[2-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-[4-fluoro-1-(2-methoxyethylimino)-1-oxothian-4-yl]-8-methylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 540.58 g/mol, XLogP of 4.26, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[3-(difluoromethyl)-2-fluorophenyl]ethyl]-6-[4-fluoro-1-(2-methoxyethylimino)-1-oxothian-4-yl]-8-methylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 166129942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).