4-(2-fluoro-4-pyridinyl)-2-methyl-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione

C18H13F4N3O4S — CID 152622890

IUPAC4-(2-fluoro-4-pyridinyl)-2-methyl-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
SMILESCC1CC12C(=O)N(c1ccc(S(=O)(=O)C(F)(F)F)cc1)C(=O)N2c1ccnc(F)c1
InChIInChI=1S/C18H13F4N3O4S/c1-10-9-17(10)15(26)24(16(27)25(17)12-6-7-23-14(19)8-12)11-2-4-13(5-3-11)30(28,29)18(20,21)22/h2-8,10H,9H2,1H3
InChIKeyZBXBHOUSKQXNBH-UHFFFAOYSA-N
MW443.38 g/mol
LogP3.27
Rot. Bonds3

About 4-(2-fluoro-4-pyridinyl)-2-methyl-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione

4-(2-fluoro-4-pyridinyl)-2-methyl-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione (PubChem CID 152622890) has the molecular formula C18H13F4N3O4S and a molecular weight of 443.38 g/mol. Its IUPAC name is 4-(2-fluoro-4-pyridinyl)-2-methyl-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione.

Molecular Properties

Compound Name4-(2-fluoro-4-pyridinyl)-2-methyl-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
PubChem CID152622890
Molecular FormulaC18H13F4N3O4S
Molecular Weight443.38 g/mol
Exact Mass443.06
IUPAC Name4-(2-fluoro-4-pyridinyl)-2-methyl-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
SMILESCC1CC12C(=O)N(c1ccc(S(=O)(=O)C(F)(F)F)cc1)C(=O)N2c1ccnc(F)c1
InChIInChI=1S/C18H13F4N3O4S/c1-10-9-17(10)15(26)24(16(27)25(17)12-6-7-23-14(19)8-12)11-2-4-13(5-3-11)30(28,29)18(20,21)22/h2-8,10H,9H2,1H3
InChIKeyZBXBHOUSKQXNBH-UHFFFAOYSA-N
XLogP3.27
TPSA87.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.38
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

2-methyl-4-(2-propan-2-yl-4-pyridinyl)-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
CID 150241203
N-[4-[2-methyl-5,7-dioxo-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]-2-pyridinyl]benzenesulfonamide
CID 152511869
propan-2-yl N-[4-[2-methyl-5,7-dioxo-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]-2-pyridinyl]carbamate
CID 158240716
4-(8-aminoquinolin-4-yl)-2-methyl-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
CID 151285669
4-(3-methoxy-4-pyridinyl)-2-methyl-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
CID 150691156
2-methyl-4-(5-piperidin-1-ylquinolin-4-yl)-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
CID 151736075
2-methyl-4-(3-methylquinolin-4-yl)-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
CID 151531546
4-[3-(diethylamino)-4-pyridinyl]-2-methyl-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
CID 150742306
4-(3-benzyl-4-pyridinyl)-2-methyl-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
CID 151720188
4-[2-(dimethylamino)quinolin-4-yl]-2-methyl-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
CID 150120724
N'-[4-[2-methyl-5,7-dioxo-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]-3-pyridinyl]benzohydrazide
CID 151229251
2-methyl-4-[2-(2H-tetrazol-5-yl)-4-pyridinyl]-6-[4-(trifluoromethoxy)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
CID 150072036

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-4-pyridinyl)-2-methyl-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione?
The IUPAC name of 4-(2-fluoro-4-pyridinyl)-2-methyl-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione (CID 152622890) is 4-(2-fluoro-4-pyridinyl)-2-methyl-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione.
What is the SMILES notation for 4-(2-fluoro-4-pyridinyl)-2-methyl-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione?
The canonical SMILES for 4-(2-fluoro-4-pyridinyl)-2-methyl-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione is CC1CC12C(=O)N(c1ccc(S(=O)(=O)C(F)(F)F)cc1)C(=O)N2c1ccnc(F)c1.
What is the InChIKey of 4-(2-fluoro-4-pyridinyl)-2-methyl-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione?
The InChIKey is ZBXBHOUSKQXNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F4N3O4S/c1-10-9-17(10)15(26)24(16(27)25(17)12-6-7-23-14(19)8-12)11-2-4-13(5-3-11)30(28,29)18(20,21)22/h2-8,10H,9H2,1H3.
What are the key properties of 4-(2-fluoro-4-pyridinyl)-2-methyl-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione?
4-(2-fluoro-4-pyridinyl)-2-methyl-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione has a molecular weight of 443.38 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-4-pyridinyl)-2-methyl-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione is sourced from PubChem (CID 152622890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).