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

C32H36ClF3N6O4 — CID 11763747

IUPAC5-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
SMILESCC1CCN(c2c(-c3c(F)cc(F)cc3F)c(Cl)nc3ncnn23)CC1.COCC(=O)N(c1c(C)cccc1C)[C@H](C)C(=O)OC
InChIInChI=1S/C17H15ClF3N5.C15H21NO4/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)16(13(17)9-19-4)12(3)15(18)20-5/h6-9H,2-5H2,1H3;6-8,12H,9H2,1-5H3/t;12-/m.1/s1
InChIKeyHPPLQVGJKHAYCR-MBBUEALLSA-N
MW661.13 g/mol
LogP5.94
Rot. Bonds7

About 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

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 (PubChem CID 11763747) has the molecular formula C32H36ClF3N6O4 and a molecular weight of 661.13 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 (2R)-2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate.

Molecular Properties

Compound Name5-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
PubChem CID11763747
Molecular FormulaC32H36ClF3N6O4
Molecular Weight661.13 g/mol
Exact Mass660.24
IUPAC Name5-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
SMILESCC1CCN(c2c(-c3c(F)cc(F)cc3F)c(Cl)nc3ncnn23)CC1.COCC(=O)N(c1c(C)cccc1C)[C@H](C)C(=O)OC
InChIInChI=1S/C17H15ClF3N5.C15H21NO4/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)16(13(17)9-19-4)12(3)15(18)20-5/h6-9H,2-5H2,1H3;6-8,12H,9H2,1-5H3/t;12-/m.1/s1
InChIKeyHPPLQVGJKHAYCR-MBBUEALLSA-N
XLogP5.94
TPSA102.16 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.13
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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 (2S)-3-(2,6-dimethylphenyl)-5-methoxy-2-methyl-4-oxopentanoate
CID 159270611
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
methyl (2S)-2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate;methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate
CID 67568315
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
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
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
7-(azepan-1-yl)-5-chloro-6-(2-chloro-6-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 10134357
5-chloro-N-cyclopropyl-6-(2,4,6-trifluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 162646186

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 (2R)-2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate?
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 (2R)-2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate (CID 11763747) is 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.
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 (2R)-2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate?
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 (2R)-2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate is CC1CCN(c2c(-c3c(F)cc(F)cc3F)c(Cl)nc3ncnn23)CC1.COCC(=O)N(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 (2R)-2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate?
The InChIKey is HPPLQVGJKHAYCR-MBBUEALLSA-N. The full InChI is InChI=1S/C17H15ClF3N5.C15H21NO4/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)16(13(17)9-19-4)12(3)15(18)20-5/h6-9H,2-5H2,1H3;6-8,12H,9H2,1-5H3/t;12-/m.1/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 (2R)-2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate?
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 has a molecular weight of 661.13 g/mol, XLogP of 5.94, 7 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 (2R)-2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate is sourced from PubChem (CID 11763747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).