4-[(2S)-2-[3-(difluoromethyl)-2-fluorophenyl]propyl]-6-(6-methoxy-2-oxo-2λ4-thiaspiro[3.3]heptan-6-yl)-8-methylpyrido[2,3-d]pyrimidin-7-one

C25H26F3N3O3S — CID 166827968

About 4-[(2S)-2-[3-(difluoromethyl)-2-fluorophenyl]propyl]-6-(6-methoxy-2-oxo-2λ4-thiaspiro[3.3]heptan-6-yl)-8-methylpyrido[2,3-d]pyrimidin-7-one

4-[(2S)-2-[3-(difluoromethyl)-2-fluorophenyl]propyl]-6-(6-methoxy-2-oxo-2λ4-thiaspiro[3.3]heptan-6-yl)-8-methylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 166827968) has the molecular formula C25H26F3N3O3S and a molecular weight of 505.56 g/mol. Its IUPAC name is 4-[(2S)-2-[3-(difluoromethyl)-2-fluorophenyl]propyl]-6-(6-methoxy-2-oxo-2λ4-thiaspiro[3.3]heptan-6-yl)-8-methylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 4-[(2S)-2-[3-(difluoromethyl)-2-fluorophenyl]propyl]-6-(6-methoxy-2-oxo-2λ4-thiaspiro[3.3]heptan-6-yl)-8-methylpyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 166827968
• Molecular Formula: C25H26F3N3O3S
• Molecular Weight: 505.56 g/mol
• Exact Mass: 505.16
• IUPAC Name: 4-[(2S)-2-[3-(difluoromethyl)-2-fluorophenyl]propyl]-6-(6-methoxy-2-oxo-2λ4-thiaspiro[3.3]heptan-6-yl)-8-methylpyrido[2,3-d]pyrimidin-7-one
• SMILES: COC1(c2cc3c(C[C@H](C)c4cccc(C(F)F)c4F)ncnc3n(C)c2=O)CC2(CS(=O)C2)C1
• InChI: InChI=1S/C25H26F3N3O3S/c1-14(15-5-4-6-16(20(15)26)21(27)28)7-19-17-8-18(23(32)31(2)22(17)30-13-29-19)25(34-3)9-24(10-25)11-35(33)12-24/h4-6,8,13-14,21H,7,9-12H2,1-3H3/t14-,24?,25?,35?/m0/s1
• InChIKey: YJHYFAIJNIUSKQ-ILTHFTPYSA-N
• XLogP: 4.14
• TPSA: 74.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.56
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-[3-(difluoromethyl)-2-fluorophenyl]propyl]-6-(6-methoxy-2-oxo-2λ4-thiaspiro[3.3]heptan-6-yl)-8-methylpyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 4-[(2S)-2-[3-(difluoromethyl)-2-fluorophenyl]propyl]-6-(6-methoxy-2-oxo-2λ4-thiaspiro[3.3]heptan-6-yl)-8-methylpyrido[2,3-d]pyrimidin-7-one (CID 166827968) is 4-[(2S)-2-[3-(difluoromethyl)-2-fluorophenyl]propyl]-6-(6-methoxy-2-oxo-2λ4-thiaspiro[3.3]heptan-6-yl)-8-methylpyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 4-[(2S)-2-[3-(difluoromethyl)-2-fluorophenyl]propyl]-6-(6-methoxy-2-oxo-2λ4-thiaspiro[3.3]heptan-6-yl)-8-methylpyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 4-[(2S)-2-[3-(difluoromethyl)-2-fluorophenyl]propyl]-6-(6-methoxy-2-oxo-2λ4-thiaspiro[3.3]heptan-6-yl)-8-methylpyrido[2,3-d]pyrimidin-7-one is COC1(c2cc3c(C[C@H](C)c4cccc(C(F)F)c4F)ncnc3n(C)c2=O)CC2(CS(=O)C2)C1.

What is the InChIKey of 4-[(2S)-2-[3-(difluoromethyl)-2-fluorophenyl]propyl]-6-(6-methoxy-2-oxo-2λ4-thiaspiro[3.3]heptan-6-yl)-8-methylpyrido[2,3-d]pyrimidin-7-one?

The InChIKey is YJHYFAIJNIUSKQ-ILTHFTPYSA-N. The full InChI is InChI=1S/C25H26F3N3O3S/c1-14(15-5-4-6-16(20(15)26)21(27)28)7-19-17-8-18(23(32)31(2)22(17)30-13-29-19)25(34-3)9-24(10-25)11-35(33)12-24/h4-6,8,13-14,21H,7,9-12H2,1-3H3/t14-,24?,25?,35?/m0/s1.

What are the key properties of 4-[(2S)-2-[3-(difluoromethyl)-2-fluorophenyl]propyl]-6-(6-methoxy-2-oxo-2λ4-thiaspiro[3.3]heptan-6-yl)-8-methylpyrido[2,3-d]pyrimidin-7-one?

4-[(2S)-2-[3-(difluoromethyl)-2-fluorophenyl]propyl]-6-(6-methoxy-2-oxo-2λ4-thiaspiro[3.3]heptan-6-yl)-8-methylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 505.56 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-2-[3-(difluoromethyl)-2-fluorophenyl]propyl]-6-(6-methoxy-2-oxo-2λ4-thiaspiro[3.3]heptan-6-yl)-8-methylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 166827968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).