(4R)-2-cyclobutyl-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-4-(2-methoxyethoxymethyl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione

C25H26F2N4O5S — CID 69086776

About (4R)-2-cyclobutyl-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-4-(2-methoxyethoxymethyl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione

(4R)-2-cyclobutyl-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-4-(2-methoxyethoxymethyl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione (PubChem CID 69086776) has the molecular formula C25H26F2N4O5S and a molecular weight of 532.57 g/mol. Its IUPAC name is (4R)-2-cyclobutyl-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-4-(2-methoxyethoxymethyl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione.

Molecular Properties

• Compound Name: (4R)-2-cyclobutyl-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-4-(2-methoxyethoxymethyl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
• PubChem CID: 69086776
• Molecular Formula: C25H26F2N4O5S
• Molecular Weight: 532.57 g/mol
• Exact Mass: 532.16
• IUPAC Name: (4R)-2-cyclobutyl-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-4-(2-methoxyethoxymethyl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
• SMILES: COCCOC[C@H]1CN(C2CCC2)C(=O)c2c(O)c(=O)c(-c3nnc(Cc4ccc(F)cc4F)s3)cn21
• InChI: InChI=1S/C25H26F2N4O5S/c1-35-7-8-36-13-17-11-31(16-3-2-4-16)25(34)21-23(33)22(32)18(12-30(17)21)24-29-28-20(37-24)9-14-5-6-15(26)10-19(14)27/h5-6,10,12,16-17,33H,2-4,7-9,11,13H2,1H3/t17-/m1/s1
• InChIKey: AVWPRSBBGBYKHQ-QGZVFWFLSA-N
• XLogP: 3.15
• TPSA: 106.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.57
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-2-cyclobutyl-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-4-(2-methoxyethoxymethyl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione?

The IUPAC name of (4R)-2-cyclobutyl-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-4-(2-methoxyethoxymethyl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione (CID 69086776) is (4R)-2-cyclobutyl-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-4-(2-methoxyethoxymethyl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione.

What is the SMILES notation for (4R)-2-cyclobutyl-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-4-(2-methoxyethoxymethyl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione?

The canonical SMILES for (4R)-2-cyclobutyl-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-4-(2-methoxyethoxymethyl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione is COCCOC[C@H]1CN(C2CCC2)C(=O)c2c(O)c(=O)c(-c3nnc(Cc4ccc(F)cc4F)s3)cn21.

What is the InChIKey of (4R)-2-cyclobutyl-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-4-(2-methoxyethoxymethyl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione?

The InChIKey is AVWPRSBBGBYKHQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H26F2N4O5S/c1-35-7-8-36-13-17-11-31(16-3-2-4-16)25(34)21-23(33)22(32)18(12-30(17)21)24-29-28-20(37-24)9-14-5-6-15(26)10-19(14)27/h5-6,10,12,16-17,33H,2-4,7-9,11,13H2,1H3/t17-/m1/s1.

What are the key properties of (4R)-2-cyclobutyl-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-4-(2-methoxyethoxymethyl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione?

(4R)-2-cyclobutyl-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-4-(2-methoxyethoxymethyl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione has a molecular weight of 532.57 g/mol, XLogP of 3.15, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-2-cyclobutyl-7-[5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-9-hydroxy-4-(2-methoxyethoxymethyl)-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione is sourced from PubChem (CID 69086776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).