2-acetyl-8-(5-ethynyl-3-methyl-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-6,9-dione

C24H21F3N4O3 — CID 167684742

IUPAC2-acetyl-8-(5-ethynyl-3-methyl-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-6,9-dione
SMILESC#Cc1cnc(N2CC(=O)N(Cc3ccc(C(F)(F)F)cc3)C3(CN(C(C)=O)C3)C2=O)c(C)c1
InChIInChI=1S/C24H21F3N4O3/c1-4-17-9-15(2)21(28-10-17)30-12-20(33)31(23(22(30)34)13-29(14-23)16(3)32)11-18-5-7-19(8-6-18)24(25,26)27/h1,5-10H,11-14H2,2-3H3
InChIKeyWBAGJJVSFILHRU-UHFFFAOYSA-N
MW470.45 g/mol
LogP2.37
Rot. Bonds3

About 2-acetyl-8-(5-ethynyl-3-methyl-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-6,9-dione

2-acetyl-8-(5-ethynyl-3-methyl-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-6,9-dione (PubChem CID 167684742) has the molecular formula C24H21F3N4O3 and a molecular weight of 470.45 g/mol. Its IUPAC name is 2-acetyl-8-(5-ethynyl-3-methyl-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-6,9-dione.

Molecular Properties

Compound Name2-acetyl-8-(5-ethynyl-3-methyl-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-6,9-dione
PubChem CID167684742
Molecular FormulaC24H21F3N4O3
Molecular Weight470.45 g/mol
Exact Mass470.16
IUPAC Name2-acetyl-8-(5-ethynyl-3-methyl-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-6,9-dione
SMILESC#Cc1cnc(N2CC(=O)N(Cc3ccc(C(F)(F)F)cc3)C3(CN(C(C)=O)C3)C2=O)c(C)c1
InChIInChI=1S/C24H21F3N4O3/c1-4-17-9-15(2)21(28-10-17)30-12-20(33)31(23(22(30)34)13-29(14-23)16(3)32)11-18-5-7-19(8-6-18)24(25,26)27/h1,5-10H,11-14H2,2-3H3
InChIKeyWBAGJJVSFILHRU-UHFFFAOYSA-N
XLogP2.37
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.45
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-acetyl-8-(5-ethynyl-3-methyl-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-6,9-dione with MolForge

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Related Compounds

8-(5-chloro-3-fluoro-2-pyridinyl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carboxylic acid
CID 146425955
(5S)-2-(cyclopropanecarbonyl)-9-(4-ethynyl-2-fluorophenyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-2,6,9-triazaspiro[4.5]decane-7,10-dione
CID 167563079
2-acetyl-11-[(4-chlorophenyl)methyl]-8-(3-fluoro-5-methyl-2-pyridinyl)-2,8,11-triazadispiro[3.1.56.14]dodecane-7,10-dione
CID 167676251
4-[2-acetyl-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonan-8-yl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 153473347
8-(3-fluoro-5-methyl-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8-diazaspiro[3.5]nonane-6,9-dione
CID 167632049
5-[[4-(1,1-difluoroethyl)phenyl]methyl]-N-methyl-6,9-dioxo-8-[4-(trifluoromethyl)phenyl]-2,5,8-triazaspiro[3.5]nonane-2-carboxamide
CID 167586843
8-(3,4-difluorophenyl)-N-methyl-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-2-carboxamide
CID 146465177
6-[8-(5-chloro-3-methyl-2-pyridinyl)-5-[(4-fluorophenyl)methyl]-6,9-dioxo-2,5,8-triazaspiro[3.5]nonan-2-yl]pyridine-3-carbonitrile
CID 146465532
8-(5-chloro-3-methyl-2-pyridinyl)-5-[(4-fluorophenyl)methyl]-2-(5-fluoro-2-pyridinyl)-2,5,8-triazaspiro[3.5]nonane-6,9-dione
CID 146465038
(5R)-9-(4-ethynyl-2-fluorophenyl)-3-propanoyl-6-[[4-(trifluoromethyl)phenyl]methyl]-6,9-diazaspiro[4.5]decane-7,10-dione
CID 167617846
4-[2-(2,2-difluoroethyl)-6,9-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonan-8-yl]-2-methylbenzonitrile
CID 167703589
8-(3,5-dimethyl-2-pyridinyl)-5-[(4-fluorophenyl)methyl]-2-(5-fluoro-2-pyridinyl)-2,5,8-triazaspiro[3.5]nonane-6,9-dione
CID 167669825

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-8-(5-ethynyl-3-methyl-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-6,9-dione?
The IUPAC name of 2-acetyl-8-(5-ethynyl-3-methyl-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-6,9-dione (CID 167684742) is 2-acetyl-8-(5-ethynyl-3-methyl-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-6,9-dione.
What is the SMILES notation for 2-acetyl-8-(5-ethynyl-3-methyl-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-6,9-dione?
The canonical SMILES for 2-acetyl-8-(5-ethynyl-3-methyl-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-6,9-dione is C#Cc1cnc(N2CC(=O)N(Cc3ccc(C(F)(F)F)cc3)C3(CN(C(C)=O)C3)C2=O)c(C)c1.
What is the InChIKey of 2-acetyl-8-(5-ethynyl-3-methyl-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-6,9-dione?
The InChIKey is WBAGJJVSFILHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O3/c1-4-17-9-15(2)21(28-10-17)30-12-20(33)31(23(22(30)34)13-29(14-23)16(3)32)11-18-5-7-19(8-6-18)24(25,26)27/h1,5-10H,11-14H2,2-3H3.
What are the key properties of 2-acetyl-8-(5-ethynyl-3-methyl-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-6,9-dione?
2-acetyl-8-(5-ethynyl-3-methyl-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-6,9-dione has a molecular weight of 470.45 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-8-(5-ethynyl-3-methyl-2-pyridinyl)-5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-6,9-dione is sourced from PubChem (CID 167684742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).