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

C21H15F4N5O3S — CID 175679648

IUPAC4-[[5-(5-fluoro-6-oxo-1H-pyridin-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-6-[(1S)-2,2,2-trifluoro-1-phenylethyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
SMILESO=C1N([C@@H](c2ccccc2)C(F)(F)F)C(=O)C2(CC2)N1Cc1nnc(-c2ccc(F)c(=O)[nH]2)s1
InChIInChI=1S/C21H15F4N5O3S/c22-12-6-7-13(26-16(12)31)17-28-27-14(34-17)10-29-19(33)30(18(32)20(29)8-9-20)15(21(23,24)25)11-4-2-1-3-5-11/h1-7,15H,8-10H2,(H,26,31)/t15-/m0/s1
InChIKeyHZQHGXHHEGAPDL-HNNXBMFYSA-N
MW493.44 g/mol
LogP3.63
Rot. Bonds5

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

4-[[5-(5-fluoro-6-oxo-1H-pyridin-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-6-[(1S)-2,2,2-trifluoro-1-phenylethyl]-4,6-diazaspiro[2.4]heptane-5,7-dione (PubChem CID 175679648) has the molecular formula C21H15F4N5O3S and a molecular weight of 493.44 g/mol. Its IUPAC name is 4-[[5-(5-fluoro-6-oxo-1H-pyridin-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-6-[(1S)-2,2,2-trifluoro-1-phenylethyl]-4,6-diazaspiro[2.4]heptane-5,7-dione.

Molecular Properties

Compound Name4-[[5-(5-fluoro-6-oxo-1H-pyridin-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-6-[(1S)-2,2,2-trifluoro-1-phenylethyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
PubChem CID175679648
Molecular FormulaC21H15F4N5O3S
Molecular Weight493.44 g/mol
Exact Mass493.08
IUPAC Name4-[[5-(5-fluoro-6-oxo-1H-pyridin-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-6-[(1S)-2,2,2-trifluoro-1-phenylethyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
SMILESO=C1N([C@@H](c2ccccc2)C(F)(F)F)C(=O)C2(CC2)N1Cc1nnc(-c2ccc(F)c(=O)[nH]2)s1
InChIInChI=1S/C21H15F4N5O3S/c22-12-6-7-13(26-16(12)31)17-28-27-14(34-17)10-29-19(33)30(18(32)20(29)8-9-20)15(21(23,24)25)11-4-2-1-3-5-11/h1-7,15H,8-10H2,(H,26,31)/t15-/m0/s1
InChIKeyHZQHGXHHEGAPDL-HNNXBMFYSA-N
XLogP3.63
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.44
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(5-fluoro-6-oxo-1H-pyridin-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-6-[(1S)-2,2,2-trifluoro-1-phenylethyl]-4,6-diazaspiro[2.4]heptane-5,7-dione?
The IUPAC name of 4-[[5-(5-fluoro-6-oxo-1H-pyridin-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-6-[(1S)-2,2,2-trifluoro-1-phenylethyl]-4,6-diazaspiro[2.4]heptane-5,7-dione (CID 175679648) is 4-[[5-(5-fluoro-6-oxo-1H-pyridin-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-6-[(1S)-2,2,2-trifluoro-1-phenylethyl]-4,6-diazaspiro[2.4]heptane-5,7-dione.
What is the SMILES notation for 4-[[5-(5-fluoro-6-oxo-1H-pyridin-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-6-[(1S)-2,2,2-trifluoro-1-phenylethyl]-4,6-diazaspiro[2.4]heptane-5,7-dione?
The canonical SMILES for 4-[[5-(5-fluoro-6-oxo-1H-pyridin-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-6-[(1S)-2,2,2-trifluoro-1-phenylethyl]-4,6-diazaspiro[2.4]heptane-5,7-dione is O=C1N([C@@H](c2ccccc2)C(F)(F)F)C(=O)C2(CC2)N1Cc1nnc(-c2ccc(F)c(=O)[nH]2)s1.
What is the InChIKey of 4-[[5-(5-fluoro-6-oxo-1H-pyridin-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-6-[(1S)-2,2,2-trifluoro-1-phenylethyl]-4,6-diazaspiro[2.4]heptane-5,7-dione?
The InChIKey is HZQHGXHHEGAPDL-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H15F4N5O3S/c22-12-6-7-13(26-16(12)31)17-28-27-14(34-17)10-29-19(33)30(18(32)20(29)8-9-20)15(21(23,24)25)11-4-2-1-3-5-11/h1-7,15H,8-10H2,(H,26,31)/t15-/m0/s1.
What are the key properties of 4-[[5-(5-fluoro-6-oxo-1H-pyridin-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-6-[(1S)-2,2,2-trifluoro-1-phenylethyl]-4,6-diazaspiro[2.4]heptane-5,7-dione?
4-[[5-(5-fluoro-6-oxo-1H-pyridin-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-6-[(1S)-2,2,2-trifluoro-1-phenylethyl]-4,6-diazaspiro[2.4]heptane-5,7-dione has a molecular weight of 493.44 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(5-fluoro-6-oxo-1H-pyridin-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-6-[(1S)-2,2,2-trifluoro-1-phenylethyl]-4,6-diazaspiro[2.4]heptane-5,7-dione is sourced from PubChem (CID 175679648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).