tert-butyl 4-[2-bromo-5-ethyl-4-[2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]-2-oxoethyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate

C25H30BrF3N8O4 — CID 166140659

IUPACtert-butyl 4-[2-bromo-5-ethyl-4-[2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]-2-oxoethyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate
SMILESCCc1c(N2CCN(C(=O)OC(C)(C)C)CC2)c(=O)n2nc(Br)nc2n1CC(=O)Nc1ccc(C(F)(F)F)nc1C
InChIInChI=1S/C25H30BrF3N8O4/c1-6-16-19(34-9-11-35(12-10-34)23(40)41-24(3,4)5)20(39)37-22(32-21(26)33-37)36(16)13-18(38)31-15-7-8-17(25(27,28)29)30-14(15)2/h7-8H,6,9-13H2,1-5H3,(H,31,38)
InChIKeyLAWXMIDOJVNTEY-UHFFFAOYSA-N
MW643.47 g/mol
LogP3.63
Rot. Bonds5

About tert-butyl 4-[2-bromo-5-ethyl-4-[2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]-2-oxoethyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate

tert-butyl 4-[2-bromo-5-ethyl-4-[2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]-2-oxoethyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate (PubChem CID 166140659) has the molecular formula C25H30BrF3N8O4 and a molecular weight of 643.47 g/mol. Its IUPAC name is tert-butyl 4-[2-bromo-5-ethyl-4-[2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]-2-oxoethyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-bromo-5-ethyl-4-[2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]-2-oxoethyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate
PubChem CID166140659
Molecular FormulaC25H30BrF3N8O4
Molecular Weight643.47 g/mol
Exact Mass642.15
IUPAC Nametert-butyl 4-[2-bromo-5-ethyl-4-[2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]-2-oxoethyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate
SMILESCCc1c(N2CCN(C(=O)OC(C)(C)C)CC2)c(=O)n2nc(Br)nc2n1CC(=O)Nc1ccc(C(F)(F)F)nc1C
InChIInChI=1S/C25H30BrF3N8O4/c1-6-16-19(34-9-11-35(12-10-34)23(40)41-24(3,4)5)20(39)37-22(32-21(26)33-37)36(16)13-18(38)31-15-7-8-17(25(27,28)29)30-14(15)2/h7-8H,6,9-13H2,1-5H3,(H,31,38)
InChIKeyLAWXMIDOJVNTEY-UHFFFAOYSA-N
XLogP3.63
TPSA126.96 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.47
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 4-[2-bromo-5-ethyl-4-[2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]-2-oxoethyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[2-bromo-4-[2-[2-chloro-4-(pentafluoro-λ6-sulfanyl)anilino]-2-oxoethyl]-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate
CID 176994295
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
tert-butyl 4-[2-bromo-5-ethyl-7-oxo-4-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate;tert-butyl 4-[5-ethyl-2-[(4R)-4-methoxycyclohexen-1-yl]-7-oxo-4-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate
CID 175813682
tert-butyl 4-[4-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-2-[4-(2-ethoxy-2-oxoethyl)piperazin-1-yl]-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate
CID 166140610
tert-butyl 4-[2-bromo-4-[2-(4-tert-butylanilino)-2-hydroxyethyl]-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate
CID 176994297
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-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]acetamide
CID 166140773
tert-butyl 4-[4-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-5-ethyl-7-oxo-2-(2-oxo-7-azaspiro[3.5]nonan-7-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate
CID 172560391
tert-butyl 4-[2-[4-(difluoromethylidene)piperidin-1-yl]-5-ethyl-7-oxo-4-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate
CID 178071637
tert-butyl 4-[4-(2-ethoxy-2-oxoethyl)-5-ethyl-2-fluoro-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate
CID 177160034
2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[4-[(E)-2-(ethylideneamino)-3-hydroxypent-2-enoyl]piperazin-1-yl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]acetamide
CID 166140904
2-[2-(3,4-dihydro-2H-pyran-6-yl)-6-[4-(2-ethenylimino-3-hydroxybut-3-enoyl)piperazin-1-yl]-5-ethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]acetamide
CID 166140764
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-bromo-5-ethyl-4-[2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]-2-oxoethyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-bromo-5-ethyl-4-[2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]-2-oxoethyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate (CID 166140659) is tert-butyl 4-[2-bromo-5-ethyl-4-[2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]-2-oxoethyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-bromo-5-ethyl-4-[2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]-2-oxoethyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-bromo-5-ethyl-4-[2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]-2-oxoethyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate is CCc1c(N2CCN(C(=O)OC(C)(C)C)CC2)c(=O)n2nc(Br)nc2n1CC(=O)Nc1ccc(C(F)(F)F)nc1C.
What is the InChIKey of tert-butyl 4-[2-bromo-5-ethyl-4-[2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]-2-oxoethyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate?
The InChIKey is LAWXMIDOJVNTEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BrF3N8O4/c1-6-16-19(34-9-11-35(12-10-34)23(40)41-24(3,4)5)20(39)37-22(32-21(26)33-37)36(16)13-18(38)31-15-7-8-17(25(27,28)29)30-14(15)2/h7-8H,6,9-13H2,1-5H3,(H,31,38).
What are the key properties of tert-butyl 4-[2-bromo-5-ethyl-4-[2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]-2-oxoethyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate?
tert-butyl 4-[2-bromo-5-ethyl-4-[2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]-2-oxoethyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate has a molecular weight of 643.47 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-bromo-5-ethyl-4-[2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]amino]-2-oxoethyl]-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]piperazine-1-carboxylate is sourced from PubChem (CID 166140659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).