tert-butyl 4-[[5,7-dioxo-6-[4-(trifluoromethylsulfanyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]methyl]pyridine-2-carboxylate

C23H22F3N3O4S — CID 68766529

IUPACtert-butyl 4-[[5,7-dioxo-6-[4-(trifluoromethylsulfanyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]methyl]pyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)c1cc(CN2C(=O)N(c3ccc(SC(F)(F)F)cc3)C(=O)C23CC3)ccn1
InChIInChI=1S/C23H22F3N3O4S/c1-21(2,3)33-18(30)17-12-14(8-11-27-17)13-28-20(32)29(19(31)22(28)9-10-22)15-4-6-16(7-5-15)34-23(24,25)26/h4-8,11-12H,9-10,13H2,1-3H3
InChIKeyDPLRGNXTJQTNBH-UHFFFAOYSA-N
MW493.51 g/mol
LogP5.15
Rot. Bonds5

About tert-butyl 4-[[5,7-dioxo-6-[4-(trifluoromethylsulfanyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]methyl]pyridine-2-carboxylate

tert-butyl 4-[[5,7-dioxo-6-[4-(trifluoromethylsulfanyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]methyl]pyridine-2-carboxylate (PubChem CID 68766529) has the molecular formula C23H22F3N3O4S and a molecular weight of 493.51 g/mol. Its IUPAC name is tert-butyl 4-[[5,7-dioxo-6-[4-(trifluoromethylsulfanyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]methyl]pyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[5,7-dioxo-6-[4-(trifluoromethylsulfanyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]methyl]pyridine-2-carboxylate
PubChem CID68766529
Molecular FormulaC23H22F3N3O4S
Molecular Weight493.51 g/mol
Exact Mass493.13
IUPAC Nametert-butyl 4-[[5,7-dioxo-6-[4-(trifluoromethylsulfanyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]methyl]pyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)c1cc(CN2C(=O)N(c3ccc(SC(F)(F)F)cc3)C(=O)C23CC3)ccn1
InChIInChI=1S/C23H22F3N3O4S/c1-21(2,3)33-18(30)17-12-14(8-11-27-17)13-28-20(32)29(19(31)22(28)9-10-22)15-4-6-16(7-5-15)34-23(24,25)26/h4-8,11-12H,9-10,13H2,1-3H3
InChIKeyDPLRGNXTJQTNBH-UHFFFAOYSA-N
XLogP5.15
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.51
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[[5,7-dioxo-6-[4-(trifluoromethylsulfanyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]methyl]pyridine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-((5,5-Dimethyl-2,4-dioxo-3-(4-(trifluoromethylthio)phenyl)imidazolidin-1-yl)methyl)picolinic acid
CID 54585335
4-[[5-Methyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]pyridine-2-carboxylic acid
CID 68445473
Phenyl 4-[[2,4-dioxo-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidin-1-yl]methyl]pyridine-2-carboxylate
CID 68446020
Ethyl 4-[[2,4-dioxo-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidin-1-yl]methyl]pyridine-2-carboxylate
CID 68446423
Phenyl 4-[[5-methyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]pyridine-2-carboxylate
CID 68447170
4-[[2-(Hydroxymethyl)-4-pyridinyl]methyl]-6-[4-(trifluoromethylsulfanyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
CID 68447184
4-[[5,5-Dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfonyl)phenyl]imidazolidin-1-yl]methyl]pyridine-2-carboxylic acid
CID 68447566
Ethyl 4-[[5,7-dioxo-6-[4-(trifluoromethylsulfonyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]methyl]pyridine-2-carboxylate
CID 68447710
Ethyl 4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethoxy)phenyl]imidazolidin-1-yl]methyl]pyridine-2-carboxylate
CID 68447750
4-[[2-(Morpholine-4-carbonyl)-4-pyridinyl]methyl]-6-[4-(trifluoromethylsulfanyl)phenyl]-4,6-diazaspiro[2.4]heptane-5,7-dione
CID 68447847
Ethyl 4-[[5-methyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]pyridine-2-carboxylate
CID 68447878
4-[[5,5-dimethyl-2,4-dioxo-3-[4-(trifluoromethylsulfanyl)phenyl]imidazolidin-1-yl]methyl]-N-(4-methoxyphenyl)-N-methylpyridine-2-carboxamide
CID 68448230

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5,7-dioxo-6-[4-(trifluoromethylsulfanyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]methyl]pyridine-2-carboxylate?
The IUPAC name of tert-butyl 4-[[5,7-dioxo-6-[4-(trifluoromethylsulfanyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]methyl]pyridine-2-carboxylate (CID 68766529) is tert-butyl 4-[[5,7-dioxo-6-[4-(trifluoromethylsulfanyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]methyl]pyridine-2-carboxylate.
What is the SMILES notation for tert-butyl 4-[[5,7-dioxo-6-[4-(trifluoromethylsulfanyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]methyl]pyridine-2-carboxylate?
The canonical SMILES for tert-butyl 4-[[5,7-dioxo-6-[4-(trifluoromethylsulfanyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]methyl]pyridine-2-carboxylate is CC(C)(C)OC(=O)c1cc(CN2C(=O)N(c3ccc(SC(F)(F)F)cc3)C(=O)C23CC3)ccn1.
What is the InChIKey of tert-butyl 4-[[5,7-dioxo-6-[4-(trifluoromethylsulfanyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]methyl]pyridine-2-carboxylate?
The InChIKey is DPLRGNXTJQTNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O4S/c1-21(2,3)33-18(30)17-12-14(8-11-27-17)13-28-20(32)29(19(31)22(28)9-10-22)15-4-6-16(7-5-15)34-23(24,25)26/h4-8,11-12H,9-10,13H2,1-3H3.
What are the key properties of tert-butyl 4-[[5,7-dioxo-6-[4-(trifluoromethylsulfanyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]methyl]pyridine-2-carboxylate?
tert-butyl 4-[[5,7-dioxo-6-[4-(trifluoromethylsulfanyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]methyl]pyridine-2-carboxylate has a molecular weight of 493.51 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[5,7-dioxo-6-[4-(trifluoromethylsulfanyl)phenyl]-4,6-diazaspiro[2.4]heptan-4-yl]methyl]pyridine-2-carboxylate is sourced from PubChem (CID 68766529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).