2-[2-bromo-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-9-oxospiro[6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazoline-8,4'-piperidine]-4-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide

C28H25BrClF3N8O4 — CID 176830201

IUPAC2-[2-bromo-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-9-oxospiro[6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazoline-8,4'-piperidine]-4-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide
SMILESCc1ncnc(C(=O)N2CCC3(CCCc4c3c(=O)n3nc(Br)nc3n4CC(=O)Nc3ccc(C(F)(F)F)cc3Cl)CC2)c1O
InChIInChI=1S/C28H25BrClF3N8O4/c1-14-22(43)21(35-13-34-14)24(45)39-9-7-27(8-10-39)6-2-3-18-20(27)23(44)41-26(37-25(29)38-41)40(18)12-19(42)36-17-5-4-15(11-16(17)30)28(31,32)33/h4-5,11,13,43H,2-3,6-10,12H2,1H3,(H,36,42)
InChIKeyIKXNDKZMSZUDBJ-UHFFFAOYSA-N
MW709.91 g/mol
LogP4.28
Rot. Bonds4

About 2-[2-bromo-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-9-oxospiro[6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazoline-8,4'-piperidine]-4-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide

2-[2-bromo-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-9-oxospiro[6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazoline-8,4'-piperidine]-4-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide (PubChem CID 176830201) has the molecular formula C28H25BrClF3N8O4 and a molecular weight of 709.91 g/mol. Its IUPAC name is 2-[2-bromo-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-9-oxospiro[6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazoline-8,4'-piperidine]-4-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[2-bromo-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-9-oxospiro[6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazoline-8,4'-piperidine]-4-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide
PubChem CID176830201
Molecular FormulaC28H25BrClF3N8O4
Molecular Weight709.91 g/mol
Exact Mass708.08
IUPAC Name2-[2-bromo-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-9-oxospiro[6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazoline-8,4'-piperidine]-4-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide
SMILESCc1ncnc(C(=O)N2CCC3(CCCc4c3c(=O)n3nc(Br)nc3n4CC(=O)Nc3ccc(C(F)(F)F)cc3Cl)CC2)c1O
InChIInChI=1S/C28H25BrClF3N8O4/c1-14-22(43)21(35-13-34-14)24(45)39-9-7-27(8-10-39)6-2-3-18-20(27)23(44)41-26(37-25(29)38-41)40(18)12-19(42)36-17-5-4-15(11-16(17)30)28(31,32)33/h4-5,11,13,43H,2-3,6-10,12H2,1H3,(H,36,42)
InChIKeyIKXNDKZMSZUDBJ-UHFFFAOYSA-N
XLogP4.28
TPSA147.61 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500709.91
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[2-bromo-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-9-oxospiro[6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazoline-8,4'-piperidine]-4-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide with MolForge

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Related Compounds

2-bromo-4-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-hydroxyethyl]-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)spiro[6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazoline-8,4'-piperidine]-9-one
CID 177162585
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-(1-cyanocyclopropanecarbonyl)-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]acetamide
CID 176829840
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[5-(1-cyclopropylpyrazol-4-yl)-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-8-oxospiro[11-oxa-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-triene-10,4'-piperidine]-2-yl]acetamide
CID 176672264
4-[8-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-11-yl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide
CID 177162538
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-[1-(1-cyanocyclopropanecarbonyl)-3,6-dihydro-2H-pyridin-4-yl]-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]acetamide
CID 177162784
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[2-[4-(dimethylcarbamoylamino)cyclohexen-1-yl]-1'-(5-hydroxypyrimidine-4-carbonyl)-9-oxospiro[6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazoline-8,4'-piperidine]-4-yl]acetamide
CID 176829929
tert-butyl 11-bromo-8-[2-[2-chloro-4-(trifluoromethyl)anilino]-2-oxoethyl]-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,3'-azetidine]-1'-carboxylate
CID 177162960
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-(3,6-dihydro-2H-pyran-4-yl)-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-5,6-dimethyl-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]acetamide
CID 177161699
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-(3,6-dihydro-2H-pyran-4-yl)-3'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,8'-3-azabicyclo[3.2.1]octane]-8-yl]acetamide
CID 177162815
2-[(6R)-11-bromo-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-6-methyl-2-oxospiro[5-oxa-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]-N-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]acetamide
CID 176829966
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[11-(3,6-dihydro-2H-pyran-4-yl)-2'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,5'-2-azabicyclo[4.2.0]octane]-8-yl]acetamide
CID 177162165
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-[1'-(3-hydroxypyridine-2-carbonyl)-2-oxo-11-pyridin-3-ylspiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-8-yl]acetamide
CID 176672320

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-9-oxospiro[6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazoline-8,4'-piperidine]-4-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[2-bromo-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-9-oxospiro[6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazoline-8,4'-piperidine]-4-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide (CID 176830201) is 2-[2-bromo-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-9-oxospiro[6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazoline-8,4'-piperidine]-4-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[2-bromo-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-9-oxospiro[6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazoline-8,4'-piperidine]-4-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[2-bromo-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-9-oxospiro[6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazoline-8,4'-piperidine]-4-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide is Cc1ncnc(C(=O)N2CCC3(CCCc4c3c(=O)n3nc(Br)nc3n4CC(=O)Nc3ccc(C(F)(F)F)cc3Cl)CC2)c1O.
What is the InChIKey of 2-[2-bromo-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-9-oxospiro[6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazoline-8,4'-piperidine]-4-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is IKXNDKZMSZUDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25BrClF3N8O4/c1-14-22(43)21(35-13-34-14)24(45)39-9-7-27(8-10-39)6-2-3-18-20(27)23(44)41-26(37-25(29)38-41)40(18)12-19(42)36-17-5-4-15(11-16(17)30)28(31,32)33/h4-5,11,13,43H,2-3,6-10,12H2,1H3,(H,36,42).
What are the key properties of 2-[2-bromo-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-9-oxospiro[6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazoline-8,4'-piperidine]-4-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide?
2-[2-bromo-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-9-oxospiro[6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazoline-8,4'-piperidine]-4-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 709.91 g/mol, XLogP of 4.28, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-1'-(5-hydroxy-6-methylpyrimidine-4-carbonyl)-9-oxospiro[6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazoline-8,4'-piperidine]-4-yl]-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 176830201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).