tert-butyl 6-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-4-[2-[2-methyl-4-(trifluoromethyl)anilino]-2-oxoethyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate

C32H38F3N7O5 — CID 176907294

IUPACtert-butyl 6-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-4-[2-[2-methyl-4-(trifluoromethyl)anilino]-2-oxoethyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
SMILESCCc1c(N2CC3(CN(C(=O)OC(C)(C)C)C3)C2)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1C
InChIInChI=1S/C32H38F3N7O5/c1-6-23-25(39-15-31(16-39)17-40(18-31)29(45)47-30(3,4)5)27(44)42-28(37-26(38-42)20-9-11-46-12-10-20)41(23)14-24(43)36-22-8-7-21(13-19(22)2)32(33,34)35/h7-9,13H,6,10-12,14-18H2,1-5H3,(H,36,43)
InChIKeySIIMAQCTPCNYEO-UHFFFAOYSA-N
MW657.69 g/mol
LogP4.28
Rot. Bonds6

About tert-butyl 6-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-4-[2-[2-methyl-4-(trifluoromethyl)anilino]-2-oxoethyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate

tert-butyl 6-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-4-[2-[2-methyl-4-(trifluoromethyl)anilino]-2-oxoethyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate (PubChem CID 176907294) has the molecular formula C32H38F3N7O5 and a molecular weight of 657.69 g/mol. Its IUPAC name is tert-butyl 6-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-4-[2-[2-methyl-4-(trifluoromethyl)anilino]-2-oxoethyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-4-[2-[2-methyl-4-(trifluoromethyl)anilino]-2-oxoethyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
PubChem CID176907294
Molecular FormulaC32H38F3N7O5
Molecular Weight657.69 g/mol
Exact Mass657.29
IUPAC Nametert-butyl 6-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-4-[2-[2-methyl-4-(trifluoromethyl)anilino]-2-oxoethyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
SMILESCCc1c(N2CC3(CN(C(=O)OC(C)(C)C)C3)C2)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1C
InChIInChI=1S/C32H38F3N7O5/c1-6-23-25(39-15-31(16-39)17-40(18-31)29(45)47-30(3,4)5)27(44)42-28(37-26(38-42)20-9-11-46-12-10-20)41(23)14-24(43)36-22-8-7-21(13-19(22)2)32(33,34)35/h7-9,13H,6,10-12,14-18H2,1-5H3,(H,36,43)
InChIKeySIIMAQCTPCNYEO-UHFFFAOYSA-N
XLogP4.28
TPSA123.30 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.69
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 6-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-4-[2-[2-methyl-4-(trifluoromethyl)anilino]-2-oxoethyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate with MolForge

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Related Compounds

N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide
CID 177322530
tert-butyl 4-[4-[2-[2-chloro-5-fluoro-4-(trifluoromethyl)anilino]-2-oxoethyl]-2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate
CID 166140725
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-(3-methylpiperazin-1-yl)-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide
CID 167354300
tert-butyl 4-[5-ethyl-4-[2-[2-methyl-4-(trifluoromethyl)anilino]-2-oxoethyl]-7-oxo-2-pyrrolidin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate
CID 166140956
1-[4-[4-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carbonyl]-N,N-dimethylcyclopropane-1-carboxamide
CID 176929045
2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(5-hydroxy-6-methylpyrimidine-4-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 166140915
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5,6-dimethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide
CID 177322549
2-[6-(4-acetylpiperazin-1-yl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]acetamide
CID 171623056
2-[5-ethyl-2-[(4R)-4-methoxycyclohexen-1-yl]-7-oxo-6-piperazin-1-yl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-4-(trifluoromethyl)phenyl]acetamide
CID 175813473
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(4-fluoro-5-methyl-3-phenylmethoxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]acetamide
CID 166140696
tert-butyl 4-[2-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-7-oxo-4-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperidine-1-carboxylate
CID 166141045
2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-(3-hydroxypyridine-2-carbonyl)piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[5-fluoro-2-methyl-4-(trifluoromethyl)phenyl]acetamide
CID 166140727

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-4-[2-[2-methyl-4-(trifluoromethyl)anilino]-2-oxoethyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-4-[2-[2-methyl-4-(trifluoromethyl)anilino]-2-oxoethyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate (CID 176907294) is tert-butyl 6-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-4-[2-[2-methyl-4-(trifluoromethyl)anilino]-2-oxoethyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-4-[2-[2-methyl-4-(trifluoromethyl)anilino]-2-oxoethyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-4-[2-[2-methyl-4-(trifluoromethyl)anilino]-2-oxoethyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate is CCc1c(N2CC3(CN(C(=O)OC(C)(C)C)C3)C2)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1C.
What is the InChIKey of tert-butyl 6-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-4-[2-[2-methyl-4-(trifluoromethyl)anilino]-2-oxoethyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?
The InChIKey is SIIMAQCTPCNYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F3N7O5/c1-6-23-25(39-15-31(16-39)17-40(18-31)29(45)47-30(3,4)5)27(44)42-28(37-26(38-42)20-9-11-46-12-10-20)41(23)14-24(43)36-22-8-7-21(13-19(22)2)32(33,34)35/h7-9,13H,6,10-12,14-18H2,1-5H3,(H,36,43).
What are the key properties of tert-butyl 6-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-4-[2-[2-methyl-4-(trifluoromethyl)anilino]-2-oxoethyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?
tert-butyl 6-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-4-[2-[2-methyl-4-(trifluoromethyl)anilino]-2-oxoethyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate has a molecular weight of 657.69 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-4-[2-[2-methyl-4-(trifluoromethyl)anilino]-2-oxoethyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 176907294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).