5-chloro-7-(4-methylpiperidin-1-yl)-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine;methyl (2S)-3-(2,6-dimethylphenyl)-5-methoxy-2-methyl-4-oxopentanoate

C33H37ClF3N5O4 — CID 159270611

IUPAC5-chloro-7-(4-methylpiperidin-1-yl)-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine;methyl (2S)-3-(2,6-dimethylphenyl)-5-methoxy-2-methyl-4-oxopentanoate
SMILESCC1CCN(c2c(-c3c(F)cc(F)cc3F)c(Cl)nc3ncnn23)CC1.COCC(=O)C(c1c(C)cccc1C)[C@H](C)C(=O)OC
InChIInChI=1S/C17H15ClF3N5.C16H22O4/c1-9-2-4-25(5-3-9)16-14(13-11(20)6-10(19)7-12(13)21)15(18)24-17-22-8-23-26(16)17;1-10-7-6-8-11(2)14(10)15(13(17)9-19-4)12(3)16(18)20-5/h6-9H,2-5H2,1H3;6-8,12,15H,9H2,1-5H3/t;12-,15?/m.0/s1
InChIKeyKXQYWGVDOWTFDX-QTMPXVRLSA-N
MW660.14 g/mol
LogP6.51
Rot. Bonds8

About 5-chloro-7-(4-methylpiperidin-1-yl)-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine;methyl (2S)-3-(2,6-dimethylphenyl)-5-methoxy-2-methyl-4-oxopentanoate

5-chloro-7-(4-methylpiperidin-1-yl)-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine;methyl (2S)-3-(2,6-dimethylphenyl)-5-methoxy-2-methyl-4-oxopentanoate (PubChem CID 159270611) has the molecular formula C33H37ClF3N5O4 and a molecular weight of 660.14 g/mol. Its IUPAC name is 5-chloro-7-(4-methylpiperidin-1-yl)-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine;methyl (2S)-3-(2,6-dimethylphenyl)-5-methoxy-2-methyl-4-oxopentanoate.

Molecular Properties

Compound Name5-chloro-7-(4-methylpiperidin-1-yl)-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine;methyl (2S)-3-(2,6-dimethylphenyl)-5-methoxy-2-methyl-4-oxopentanoate
PubChem CID159270611
Molecular FormulaC33H37ClF3N5O4
Molecular Weight660.14 g/mol
Exact Mass659.25
IUPAC Name5-chloro-7-(4-methylpiperidin-1-yl)-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine;methyl (2S)-3-(2,6-dimethylphenyl)-5-methoxy-2-methyl-4-oxopentanoate
SMILESCC1CCN(c2c(-c3c(F)cc(F)cc3F)c(Cl)nc3ncnn23)CC1.COCC(=O)C(c1c(C)cccc1C)[C@H](C)C(=O)OC
InChIInChI=1S/C17H15ClF3N5.C16H22O4/c1-9-2-4-25(5-3-9)16-14(13-11(20)6-10(19)7-12(13)21)15(18)24-17-22-8-23-26(16)17;1-10-7-6-8-11(2)14(10)15(13(17)9-19-4)12(3)16(18)20-5/h6-9H,2-5H2,1H3;6-8,12,15H,9H2,1-5H3/t;12-,15?/m.0/s1
InChIKeyKXQYWGVDOWTFDX-QTMPXVRLSA-N
XLogP6.51
TPSA98.92 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.14
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 5-chloro-7-(4-methylpiperidin-1-yl)-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine;methyl (2S)-3-(2,6-dimethylphenyl)-5-methoxy-2-methyl-4-oxopentanoate with MolForge

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Related Compounds

5-chloro-7-(4-methylpiperidin-1-yl)-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine;methyl (2R)-2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate
CID 11763747
5-chloro-7-(4-methylpiperidin-1-yl)-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine;methyl N-[[2-(methoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate
CID 11285564
5-chloro-7-(4-methylpiperidin-1-yl)-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine;3-(3,5-dichlorophenyl)-2,4-dioxo-N-propan-2-ylimidazolidine-1-carboxamide
CID 11527730
5-chloro-7-(4-methylpiperidin-1-yl)-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine;2,6-dichloro-N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]benzamide
CID 11657825
4-chloro-2-cyano-N,N-dimethyl-5-(4-methylphenyl)imidazole-1-sulfonamide;5-chloro-7-(4-methylpiperidin-1-yl)-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 11542152
5-chloro-6-(2,5-difluoro-4-methylphenyl)-7-(3-methylpyrrolidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 87861539
6-(2,6-difluorophenyl)-7-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonitrile
CID 131737781
7-(8-azabicyclo[3.2.1]octan-8-yl)-5-chloro-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 166799903
dimethyl 2-[6-(2-chloro-4-cyanophenyl)-7-(4-methylpiperidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]propanedioate
CID 69336712
5-chloro-6-(2-chloro-6-fluorophenyl)-7-(4-ethenylpiperidin-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 143728677
5-chloro-N-cyclopropyl-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 162646186
5-chloro-7-(4-methylpiperidin-1-yl)-6-(2,4,6-trifluorocyclohexa-1,3-dien-1-yl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 89221608

Frequently Asked Questions

What is the IUPAC name of 5-chloro-7-(4-methylpiperidin-1-yl)-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine;methyl (2S)-3-(2,6-dimethylphenyl)-5-methoxy-2-methyl-4-oxopentanoate?
The IUPAC name of 5-chloro-7-(4-methylpiperidin-1-yl)-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine;methyl (2S)-3-(2,6-dimethylphenyl)-5-methoxy-2-methyl-4-oxopentanoate (CID 159270611) is 5-chloro-7-(4-methylpiperidin-1-yl)-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine;methyl (2S)-3-(2,6-dimethylphenyl)-5-methoxy-2-methyl-4-oxopentanoate.
What is the SMILES notation for 5-chloro-7-(4-methylpiperidin-1-yl)-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine;methyl (2S)-3-(2,6-dimethylphenyl)-5-methoxy-2-methyl-4-oxopentanoate?
The canonical SMILES for 5-chloro-7-(4-methylpiperidin-1-yl)-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine;methyl (2S)-3-(2,6-dimethylphenyl)-5-methoxy-2-methyl-4-oxopentanoate is CC1CCN(c2c(-c3c(F)cc(F)cc3F)c(Cl)nc3ncnn23)CC1.COCC(=O)C(c1c(C)cccc1C)[C@H](C)C(=O)OC.
What is the InChIKey of 5-chloro-7-(4-methylpiperidin-1-yl)-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine;methyl (2S)-3-(2,6-dimethylphenyl)-5-methoxy-2-methyl-4-oxopentanoate?
The InChIKey is KXQYWGVDOWTFDX-QTMPXVRLSA-N. The full InChI is InChI=1S/C17H15ClF3N5.C16H22O4/c1-9-2-4-25(5-3-9)16-14(13-11(20)6-10(19)7-12(13)21)15(18)24-17-22-8-23-26(16)17;1-10-7-6-8-11(2)14(10)15(13(17)9-19-4)12(3)16(18)20-5/h6-9H,2-5H2,1H3;6-8,12,15H,9H2,1-5H3/t;12-,15?/m.0/s1.
What are the key properties of 5-chloro-7-(4-methylpiperidin-1-yl)-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine;methyl (2S)-3-(2,6-dimethylphenyl)-5-methoxy-2-methyl-4-oxopentanoate?
5-chloro-7-(4-methylpiperidin-1-yl)-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine;methyl (2S)-3-(2,6-dimethylphenyl)-5-methoxy-2-methyl-4-oxopentanoate has a molecular weight of 660.14 g/mol, XLogP of 6.51, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7-(4-methylpiperidin-1-yl)-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine;methyl (2S)-3-(2,6-dimethylphenyl)-5-methoxy-2-methyl-4-oxopentanoate is sourced from PubChem (CID 159270611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).