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

C27H17F6N5O3S — CID 175679657

IUPAC4-[[5-(5-fluoro-6-oxo-1H-pyridin-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-6-[2,2,2-trifluoro-1-[2-fluoro-4-(4-fluorophenyl)phenyl]ethyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
SMILESO=C1N(C(c2ccc(-c3ccc(F)cc3)cc2F)C(F)(F)F)C(=O)C2(CC2)N1Cc1nnc(-c2ccc(F)c(=O)[nH]2)s1
InChIInChI=1S/C27H17F6N5O3S/c28-15-4-1-13(2-5-15)14-3-6-16(18(30)11-14)21(27(31,32)33)38-24(40)26(9-10-26)37(25(38)41)12-20-35-36-23(42-20)19-8-7-17(29)22(39)34-19/h1-8,11,21H,9-10,12H2,(H,34,39)
InChIKeyHKKBDUKSPRTUTP-UHFFFAOYSA-N
MW605.52 g/mol
LogP5.58
Rot. Bonds6

About 4-[[5-(5-fluoro-6-oxo-1H-pyridin-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-6-[2,2,2-trifluoro-1-[2-fluoro-4-(4-fluorophenyl)phenyl]ethyl]-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-[2,2,2-trifluoro-1-[2-fluoro-4-(4-fluorophenyl)phenyl]ethyl]-4,6-diazaspiro[2.4]heptane-5,7-dione (PubChem CID 175679657) has the molecular formula C27H17F6N5O3S and a molecular weight of 605.52 g/mol. Its IUPAC name is 4-[[5-(5-fluoro-6-oxo-1H-pyridin-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-6-[2,2,2-trifluoro-1-[2-fluoro-4-(4-fluorophenyl)phenyl]ethyl]-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-[2,2,2-trifluoro-1-[2-fluoro-4-(4-fluorophenyl)phenyl]ethyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
PubChem CID175679657
Molecular FormulaC27H17F6N5O3S
Molecular Weight605.52 g/mol
Exact Mass605.10
IUPAC Name4-[[5-(5-fluoro-6-oxo-1H-pyridin-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-6-[2,2,2-trifluoro-1-[2-fluoro-4-(4-fluorophenyl)phenyl]ethyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
SMILESO=C1N(C(c2ccc(-c3ccc(F)cc3)cc2F)C(F)(F)F)C(=O)C2(CC2)N1Cc1nnc(-c2ccc(F)c(=O)[nH]2)s1
InChIInChI=1S/C27H17F6N5O3S/c28-15-4-1-13(2-5-15)14-3-6-16(18(30)11-14)21(27(31,32)33)38-24(40)26(9-10-26)37(25(38)41)12-20-35-36-23(42-20)19-8-7-17(29)22(39)34-19/h1-8,11,21H,9-10,12H2,(H,34,39)
InChIKeyHKKBDUKSPRTUTP-UHFFFAOYSA-N
XLogP5.58
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.52
LogP ≤ 55.58
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-[2,2,2-trifluoro-1-[2-fluoro-4-(4-fluorophenyl)phenyl]ethyl]-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-[2,2,2-trifluoro-1-[2-fluoro-4-(4-fluorophenyl)phenyl]ethyl]-4,6-diazaspiro[2.4]heptane-5,7-dione (CID 175679657) is 4-[[5-(5-fluoro-6-oxo-1H-pyridin-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-6-[2,2,2-trifluoro-1-[2-fluoro-4-(4-fluorophenyl)phenyl]ethyl]-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-[2,2,2-trifluoro-1-[2-fluoro-4-(4-fluorophenyl)phenyl]ethyl]-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-[2,2,2-trifluoro-1-[2-fluoro-4-(4-fluorophenyl)phenyl]ethyl]-4,6-diazaspiro[2.4]heptane-5,7-dione is O=C1N(C(c2ccc(-c3ccc(F)cc3)cc2F)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-[2,2,2-trifluoro-1-[2-fluoro-4-(4-fluorophenyl)phenyl]ethyl]-4,6-diazaspiro[2.4]heptane-5,7-dione?
The InChIKey is HKKBDUKSPRTUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17F6N5O3S/c28-15-4-1-13(2-5-15)14-3-6-16(18(30)11-14)21(27(31,32)33)38-24(40)26(9-10-26)37(25(38)41)12-20-35-36-23(42-20)19-8-7-17(29)22(39)34-19/h1-8,11,21H,9-10,12H2,(H,34,39).
What are the key properties of 4-[[5-(5-fluoro-6-oxo-1H-pyridin-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-6-[2,2,2-trifluoro-1-[2-fluoro-4-(4-fluorophenyl)phenyl]ethyl]-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-[2,2,2-trifluoro-1-[2-fluoro-4-(4-fluorophenyl)phenyl]ethyl]-4,6-diazaspiro[2.4]heptane-5,7-dione has a molecular weight of 605.52 g/mol, XLogP of 5.58, 6 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-[2,2,2-trifluoro-1-[2-fluoro-4-(4-fluorophenyl)phenyl]ethyl]-4,6-diazaspiro[2.4]heptane-5,7-dione is sourced from PubChem (CID 175679657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).