tert-butyl 2-[2-(5-fluorothiophen-2-yl)-6-(trifluoromethyl)-3-pyridinyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate

C22H22F4N4O3S — CID 178084716

IUPACtert-butyl 2-[2-(5-fluorothiophen-2-yl)-6-(trifluoromethyl)-3-pyridinyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)N=C(c1ccc(C(F)(F)F)nc1-c1ccc(F)s1)NC2=O
InChIInChI=1S/C22H22F4N4O3S/c1-20(2,3)33-19(32)30-10-8-21(9-11-30)18(31)28-17(29-21)12-4-6-14(22(24,25)26)27-16(12)13-5-7-15(23)34-13/h4-7H,8-11H2,1-3H3,(H,28,29,31)
InChIKeyBCGNKZRWSGHNPS-UHFFFAOYSA-N
MW498.50 g/mol
LogP4.61
Rot. Bonds2

About tert-butyl 2-[2-(5-fluorothiophen-2-yl)-6-(trifluoromethyl)-3-pyridinyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate

tert-butyl 2-[2-(5-fluorothiophen-2-yl)-6-(trifluoromethyl)-3-pyridinyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate (PubChem CID 178084716) has the molecular formula C22H22F4N4O3S and a molecular weight of 498.50 g/mol. Its IUPAC name is tert-butyl 2-[2-(5-fluorothiophen-2-yl)-6-(trifluoromethyl)-3-pyridinyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-(5-fluorothiophen-2-yl)-6-(trifluoromethyl)-3-pyridinyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate
PubChem CID178084716
Molecular FormulaC22H22F4N4O3S
Molecular Weight498.50 g/mol
Exact Mass498.13
IUPAC Nametert-butyl 2-[2-(5-fluorothiophen-2-yl)-6-(trifluoromethyl)-3-pyridinyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)N=C(c1ccc(C(F)(F)F)nc1-c1ccc(F)s1)NC2=O
InChIInChI=1S/C22H22F4N4O3S/c1-20(2,3)33-19(32)30-10-8-21(9-11-30)18(31)28-17(29-21)12-4-6-14(22(24,25)26)27-16(12)13-5-7-15(23)34-13/h4-7H,8-11H2,1-3H3,(H,28,29,31)
InChIKeyBCGNKZRWSGHNPS-UHFFFAOYSA-N
XLogP4.61
TPSA83.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.50
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[2-(5-fluorothiophen-2-yl)-6-(trifluoromethyl)-3-pyridinyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate with MolForge

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Related Compounds

tert-butyl (5R,7S)-2-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-7-methyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate
CID 178084642
tert-butyl 2-(4-cyanophenyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate
CID 66817658
tert-butyl 4-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]piperazine-1-carboxylate
CID 170143798
tert-butyl 2-(4-ethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate
CID 70933430
tert-butyl 4-oxo-2-(9,9,9-trifluorononyl)-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate
CID 70933419
8-[5-bromo-2-(bromomethyl)-3-fluorophenyl]-2-[2-cyclobutyl-6-(trifluoromethyl)-3-pyridinyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 178085006
tert-butyl 4-carbonofluoridoyl-4-methylpiperidine-1-carboxylate
CID 145108017
tert-butyl 4-fluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidine-1-carboxylate
CID 163385767
tert-butyl 2-oxo-3-[4-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate
CID 139434820
2-[5-[3-fluoro-5-[2-[2-(1-fluorocyclopropyl)-6-(trifluoromethyl)-3-pyridinyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-4-(methoxymethyl)phenyl]-4,6-dimethylpyrimidin-2-yl]acetamide
CID 178084753
2-[5-[4-(cyclobutyloxymethyl)-3-[2-[2-cyclopropyl-6-(trifluoromethyl)-3-pyridinyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]-5-fluorophenyl]-4,6-dimethylpyrimidin-2-yl]acetamide
CID 178084374
tert-butyl 2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-2,6-diazaspiro[3.3]heptane-6-carboxylate
CID 169160995

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(5-fluorothiophen-2-yl)-6-(trifluoromethyl)-3-pyridinyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate?
The IUPAC name of tert-butyl 2-[2-(5-fluorothiophen-2-yl)-6-(trifluoromethyl)-3-pyridinyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate (CID 178084716) is tert-butyl 2-[2-(5-fluorothiophen-2-yl)-6-(trifluoromethyl)-3-pyridinyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-(5-fluorothiophen-2-yl)-6-(trifluoromethyl)-3-pyridinyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate?
The canonical SMILES for tert-butyl 2-[2-(5-fluorothiophen-2-yl)-6-(trifluoromethyl)-3-pyridinyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)N=C(c1ccc(C(F)(F)F)nc1-c1ccc(F)s1)NC2=O.
What is the InChIKey of tert-butyl 2-[2-(5-fluorothiophen-2-yl)-6-(trifluoromethyl)-3-pyridinyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate?
The InChIKey is BCGNKZRWSGHNPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F4N4O3S/c1-20(2,3)33-19(32)30-10-8-21(9-11-30)18(31)28-17(29-21)12-4-6-14(22(24,25)26)27-16(12)13-5-7-15(23)34-13/h4-7H,8-11H2,1-3H3,(H,28,29,31).
What are the key properties of tert-butyl 2-[2-(5-fluorothiophen-2-yl)-6-(trifluoromethyl)-3-pyridinyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate?
tert-butyl 2-[2-(5-fluorothiophen-2-yl)-6-(trifluoromethyl)-3-pyridinyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate has a molecular weight of 498.50 g/mol, XLogP of 4.61, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(5-fluorothiophen-2-yl)-6-(trifluoromethyl)-3-pyridinyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate is sourced from PubChem (CID 178084716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).