methyl (5R)-5-(2-bromo-4-cyanophenyl)-7-methyl-8-[3-(trifluoromethyl)phenyl]spiro[2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-3,2'-oxetane]-6-carboxylate

C24H19BrF3N5O3 — CID 162612196

IUPACmethyl (5R)-5-(2-bromo-4-cyanophenyl)-7-methyl-8-[3-(trifluoromethyl)phenyl]spiro[2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-3,2'-oxetane]-6-carboxylate
SMILESCOC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C2=NNC3(CCO3)N2[C@H]1c1ccc(C#N)cc1Br
InChIInChI=1S/C24H19BrF3N5O3/c1-13-19(21(34)35-2)20(17-7-6-14(12-29)10-18(17)25)33-22(30-31-23(33)8-9-36-23)32(13)16-5-3-4-15(11-16)24(26,27)28/h3-7,10-11,20,31H,8-9H2,1-2H3/t20-,23?/m0/s1
InChIKeyZJONUZXQBPATMC-AJZOCDQUSA-N
MW562.35 g/mol
LogP4.60
Rot. Bonds3

About methyl (5R)-5-(2-bromo-4-cyanophenyl)-7-methyl-8-[3-(trifluoromethyl)phenyl]spiro[2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-3,2'-oxetane]-6-carboxylate

methyl (5R)-5-(2-bromo-4-cyanophenyl)-7-methyl-8-[3-(trifluoromethyl)phenyl]spiro[2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-3,2'-oxetane]-6-carboxylate (PubChem CID 162612196) has the molecular formula C24H19BrF3N5O3 and a molecular weight of 562.35 g/mol. Its IUPAC name is methyl (5R)-5-(2-bromo-4-cyanophenyl)-7-methyl-8-[3-(trifluoromethyl)phenyl]spiro[2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-3,2'-oxetane]-6-carboxylate.

Molecular Properties

Compound Namemethyl (5R)-5-(2-bromo-4-cyanophenyl)-7-methyl-8-[3-(trifluoromethyl)phenyl]spiro[2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-3,2'-oxetane]-6-carboxylate
PubChem CID162612196
Molecular FormulaC24H19BrF3N5O3
Molecular Weight562.35 g/mol
Exact Mass561.06
IUPAC Namemethyl (5R)-5-(2-bromo-4-cyanophenyl)-7-methyl-8-[3-(trifluoromethyl)phenyl]spiro[2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-3,2'-oxetane]-6-carboxylate
SMILESCOC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C2=NNC3(CCO3)N2[C@H]1c1ccc(C#N)cc1Br
InChIInChI=1S/C24H19BrF3N5O3/c1-13-19(21(34)35-2)20(17-7-6-14(12-29)10-18(17)25)33-22(30-31-23(33)8-9-36-23)32(13)16-5-3-4-15(11-16)24(26,27)28/h3-7,10-11,20,31H,8-9H2,1-2H3/t20-,23?/m0/s1
InChIKeyZJONUZXQBPATMC-AJZOCDQUSA-N
XLogP4.60
TPSA90.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.35
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl (5R)-5-(2-bromo-4-cyanophenyl)-7-methyl-8-[3-(trifluoromethyl)phenyl]spiro[2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-3,2'-oxetane]-6-carboxylate with MolForge

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Related Compounds

4-[5-acetyl-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-3-bromobenzonitrile;methyl 2-[5-acetyl-3,6-dimethyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-5-cyanobenzoate
CID 118693645
methyl (5R)-5-(2-amino-4-cyanophenyl)-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate
CID 118556277
methyl 5-(2-amino-4-cyanophenyl)-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate
CID 118556278
methyl 5-[2-(2-bromoethynyl)-4-cyanophenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate
CID 90217293
methyl 6-(4-cyano-2-methoxyphenyl)-4-methyl-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 118556274
methyl 5-[4-cyano-2-(2-hydroxyethyl)phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate
CID 90217380
methyl 5-[4-cyano-2-(cyclopropylcarbamoyl)phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate
CID 118556336
[5-cyano-2-[(5R)-6-methoxycarbonyl-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidin-5-yl]phenyl]methyl-trimethylazanium;formic acid
CID 90217305
methyl 5-[4-cyano-2-[(4,4-difluoro-1-methylpiperidin-1-ium-1-yl)methyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate formate
CID 90217854
methyl (5R)-5-[4-cyano-2-[(E)-2-[(2-methylpropan-2-yl)oxy]ethenyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate
CID 90217651
methyl 5-[4-cyano-2-[2-(2-methylpyridin-1-ium-1-yl)ethyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate bromide
CID 118576440
methyl 5-[4-cyano-2-[2-[3-(methylaminomethyl)azetidin-1-yl]ethyl]phenyl]-7-methyl-3-oxo-8-[3-(trifluoromethyl)phenyl]-2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-6-carboxylate
CID 118556313

Frequently Asked Questions

What is the IUPAC name of methyl (5R)-5-(2-bromo-4-cyanophenyl)-7-methyl-8-[3-(trifluoromethyl)phenyl]spiro[2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-3,2'-oxetane]-6-carboxylate?
The IUPAC name of methyl (5R)-5-(2-bromo-4-cyanophenyl)-7-methyl-8-[3-(trifluoromethyl)phenyl]spiro[2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-3,2'-oxetane]-6-carboxylate (CID 162612196) is methyl (5R)-5-(2-bromo-4-cyanophenyl)-7-methyl-8-[3-(trifluoromethyl)phenyl]spiro[2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-3,2'-oxetane]-6-carboxylate.
What is the SMILES notation for methyl (5R)-5-(2-bromo-4-cyanophenyl)-7-methyl-8-[3-(trifluoromethyl)phenyl]spiro[2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-3,2'-oxetane]-6-carboxylate?
The canonical SMILES for methyl (5R)-5-(2-bromo-4-cyanophenyl)-7-methyl-8-[3-(trifluoromethyl)phenyl]spiro[2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-3,2'-oxetane]-6-carboxylate is COC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C2=NNC3(CCO3)N2[C@H]1c1ccc(C#N)cc1Br.
What is the InChIKey of methyl (5R)-5-(2-bromo-4-cyanophenyl)-7-methyl-8-[3-(trifluoromethyl)phenyl]spiro[2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-3,2'-oxetane]-6-carboxylate?
The InChIKey is ZJONUZXQBPATMC-AJZOCDQUSA-N. The full InChI is InChI=1S/C24H19BrF3N5O3/c1-13-19(21(34)35-2)20(17-7-6-14(12-29)10-18(17)25)33-22(30-31-23(33)8-9-36-23)32(13)16-5-3-4-15(11-16)24(26,27)28/h3-7,10-11,20,31H,8-9H2,1-2H3/t20-,23?/m0/s1.
What are the key properties of methyl (5R)-5-(2-bromo-4-cyanophenyl)-7-methyl-8-[3-(trifluoromethyl)phenyl]spiro[2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-3,2'-oxetane]-6-carboxylate?
methyl (5R)-5-(2-bromo-4-cyanophenyl)-7-methyl-8-[3-(trifluoromethyl)phenyl]spiro[2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-3,2'-oxetane]-6-carboxylate has a molecular weight of 562.35 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R)-5-(2-bromo-4-cyanophenyl)-7-methyl-8-[3-(trifluoromethyl)phenyl]spiro[2,5-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-3,2'-oxetane]-6-carboxylate is sourced from PubChem (CID 162612196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).