6-[1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]-4-[[5-(5-fluoro-6-oxo-1H-pyridin-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione

C21H13F6N5O3S — CID 175679649

About 6-[1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]-4-[[5-(5-fluoro-6-oxo-1H-pyridin-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione

6-[1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]-4-[[5-(5-fluoro-6-oxo-1H-pyridin-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione (PubChem CID 175679649) has the molecular formula C21H13F6N5O3S and a molecular weight of 529.42 g/mol. Its IUPAC name is 6-[1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]-4-[[5-(5-fluoro-6-oxo-1H-pyridin-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione.

Molecular Properties

• Compound Name: 6-[1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]-4-[[5-(5-fluoro-6-oxo-1H-pyridin-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
• PubChem CID: 175679649
• Molecular Formula: C21H13F6N5O3S
• Molecular Weight: 529.42 g/mol
• Exact Mass: 529.06
• IUPAC Name: 6-[1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]-4-[[5-(5-fluoro-6-oxo-1H-pyridin-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
• SMILES: O=C1N(C(c2ccc(F)cc2F)C(F)(F)F)C(=O)C2(CC2)N1Cc1nnc(-c2ccc(F)c(=O)[nH]2)s1
• InChI: InChI=1S/C21H13F6N5O3S/c22-9-1-2-10(12(24)7-9)15(21(25,26)27)32-18(34)20(5-6-20)31(19(32)35)8-14-29-30-17(36-14)13-4-3-11(23)16(33)28-13/h1-4,7,15H,5-6,8H2,(H,28,33)
• InChIKey: UGMJBXNPQQVIQB-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 99.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.42
LogP ≤ 5	3.91
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 6-[1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]-4-[[5-(5-fluoro-6-oxo-1H-pyridin-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione?

The IUPAC name of 6-[1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]-4-[[5-(5-fluoro-6-oxo-1H-pyridin-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione (CID 175679649) is 6-[1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]-4-[[5-(5-fluoro-6-oxo-1H-pyridin-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione.

What is the SMILES notation for 6-[1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]-4-[[5-(5-fluoro-6-oxo-1H-pyridin-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione?

The canonical SMILES for 6-[1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]-4-[[5-(5-fluoro-6-oxo-1H-pyridin-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione is O=C1N(C(c2ccc(F)cc2F)C(F)(F)F)C(=O)C2(CC2)N1Cc1nnc(-c2ccc(F)c(=O)[nH]2)s1.

What is the InChIKey of 6-[1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]-4-[[5-(5-fluoro-6-oxo-1H-pyridin-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione?

The InChIKey is UGMJBXNPQQVIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F6N5O3S/c22-9-1-2-10(12(24)7-9)15(21(25,26)27)32-18(34)20(5-6-20)31(19(32)35)8-14-29-30-17(36-14)13-4-3-11(23)16(33)28-13/h1-4,7,15H,5-6,8H2,(H,28,33).

What are the key properties of 6-[1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]-4-[[5-(5-fluoro-6-oxo-1H-pyridin-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione?

6-[1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]-4-[[5-(5-fluoro-6-oxo-1H-pyridin-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione has a molecular weight of 529.42 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-(2,4-difluorophenyl)-2,2,2-trifluoroethyl]-4-[[5-(5-fluoro-6-oxo-1H-pyridin-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-4,6-diazaspiro[2.4]heptane-5,7-dione is sourced from PubChem (CID 175679649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).