4-bromo-2-ethylpyridine;8-bromo-7-(4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;(2-ethyl-4-pyridinyl)boronic acid;8-(2-ethyl-4-pyridinyl)-7-(4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine

C55H48BBr2F4N15O2 — CID 160907632

IUPAC4-bromo-2-ethylpyridine;8-bromo-7-(4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;(2-ethyl-4-pyridinyl)boronic acid;8-(2-ethyl-4-pyridinyl)-7-(4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
SMILESCCc1cc(-c2c(-c3ccc(F)cc3)nc(N)n3nc(Cc4ncccc4F)nc23)ccn1.CCc1cc(B(O)O)ccn1.CCc1cc(Br)ccn1.Nc1nc(-c2ccc(F)cc2)c(Br)c2nc(Cc3ncccc3F)nn12
InChIInChI=1S/C24H19F2N7.C17H11BrF2N6.C7H10BNO2.C7H8BrN/c1-2-17-12-15(9-11-28-17)21-22(14-5-7-16(25)8-6-14)31-24(27)33-23(21)30-20(32-33)13-19-18(26)4-3-10-29-19;18-14-15(9-3-5-10(19)6-4-9)24-17(21)26-16(14)23-13(25-26)8-12-11(20)2-1-7-22-12;1-2-7-5-6(8(10)11)3-4-9-7;1-2-7-5-6(8)3-4-9-7/h3-12H,2,13H2,1H3,(H2,27,31);1-7H,8H2,(H2,21,24);3-5,10-11H,2H2,1H3;3-5H,2H2,1H3
InChIKeySQIXGRZRPDZOIQ-UHFFFAOYSA-N
MW1197.70 g/mol
LogP9.39
Rot. Bonds11

About 4-bromo-2-ethylpyridine;8-bromo-7-(4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;(2-ethyl-4-pyridinyl)boronic acid;8-(2-ethyl-4-pyridinyl)-7-(4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine

4-bromo-2-ethylpyridine;8-bromo-7-(4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;(2-ethyl-4-pyridinyl)boronic acid;8-(2-ethyl-4-pyridinyl)-7-(4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine (PubChem CID 160907632) has the molecular formula C55H48BBr2F4N15O2 and a molecular weight of 1197.70 g/mol. Its IUPAC name is 4-bromo-2-ethylpyridine;8-bromo-7-(4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;(2-ethyl-4-pyridinyl)boronic acid;8-(2-ethyl-4-pyridinyl)-7-(4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine.

Molecular Properties

Compound Name4-bromo-2-ethylpyridine;8-bromo-7-(4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;(2-ethyl-4-pyridinyl)boronic acid;8-(2-ethyl-4-pyridinyl)-7-(4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
PubChem CID160907632
Molecular FormulaC55H48BBr2F4N15O2
Molecular Weight1197.70 g/mol
Exact Mass1195.25
IUPAC Name4-bromo-2-ethylpyridine;8-bromo-7-(4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;(2-ethyl-4-pyridinyl)boronic acid;8-(2-ethyl-4-pyridinyl)-7-(4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
SMILESCCc1cc(-c2c(-c3ccc(F)cc3)nc(N)n3nc(Cc4ncccc4F)nc23)ccn1.CCc1cc(B(O)O)ccn1.CCc1cc(Br)ccn1.Nc1nc(-c2ccc(F)cc2)c(Br)c2nc(Cc3ncccc3F)nn12
InChIInChI=1S/C24H19F2N7.C17H11BrF2N6.C7H10BNO2.C7H8BrN/c1-2-17-12-15(9-11-28-17)21-22(14-5-7-16(25)8-6-14)31-24(27)33-23(21)30-20(32-33)13-19-18(26)4-3-10-29-19;18-14-15(9-3-5-10(19)6-4-9)24-17(21)26-16(14)23-13(25-26)8-12-11(20)2-1-7-22-12;1-2-7-5-6(8(10)11)3-4-9-7;1-2-7-5-6(8)3-4-9-7/h3-12H,2,13H2,1H3,(H2,27,31);1-7H,8H2,(H2,21,24);3-5,10-11H,2H2,1H3;3-5H,2H2,1H3
InChIKeySQIXGRZRPDZOIQ-UHFFFAOYSA-N
XLogP9.39
TPSA243.11 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001197.70
LogP ≤ 59.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 4-bromo-2-ethylpyridine;8-bromo-7-(4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;(2-ethyl-4-pyridinyl)boronic acid;8-(2-ethyl-4-pyridinyl)-7-(4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine with MolForge

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Launch Full Analysis

Related Compounds

US11583532, Example 10.1
CID 139369667
8-(2-aminopyridin-4-yl)-7-(4-fluorophenyl)-2-((3-fIuoropyridin-2-yl)methyl)-[1,2,4]triazolo[1,5-c]pyrmidin-5-amine
CID 146490633
7-(4-Fluorophenyl)-2-((3-fluoropyridin-2-yl)meth yl)-8-(2-methylpyridin-4-yl)-[l,2,4]triazolo[l,5-c]pyrmidin-5-amine
CID 146490639
8-(2,6-dimethyIpyridin-4-yl)-7-(4-fluorophenyl)-2-((3-fluoropyridin-2-yl)methyl)-[1,2,4]triazolo [1,5-cjpyrimidin-5-amine
CID 146490641
2-((6-(Dimethylamino)pyridin-2-yl)methyl)-7-(4-fluorophenyl)-8-(2-methylpyridin-4-yl)-[l,2,4] triazolo[1,5-f)pyrimidin-5-amine
CID 146490860
US11583532, Example 10.3
CID 155792433
US11583532, Example 10.2
CID 155792463
3-Bromo-4,6-bis(4-fluorophenyl)-1-methyl-5-pyridin-4-ylpyrazolo[3,4-b]pyridine
CID 10367730
7-[[2-(3-Bromopyridin-2-yl)pyrazol-3-yl]methyl]-8-propyl-2-(2,2,2-trifluoroethyl)-[1,2,4]triazolo[1,5-c]pyrimidine
CID 59646872
7-[[2-(3-Bromopyridin-2-yl)pyrazol-3-yl]methyl]-8-propyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidine
CID 59646944
6-Bromo-7-[1-[1-(2,4-difluorophenyl)triazol-4-yl]ethyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 134608172
6-Bromo-7-[1-[1-(2-fluorophenyl)triazol-4-yl]propyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 134608198

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-ethylpyridine;8-bromo-7-(4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;(2-ethyl-4-pyridinyl)boronic acid;8-(2-ethyl-4-pyridinyl)-7-(4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?
The IUPAC name of 4-bromo-2-ethylpyridine;8-bromo-7-(4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;(2-ethyl-4-pyridinyl)boronic acid;8-(2-ethyl-4-pyridinyl)-7-(4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine (CID 160907632) is 4-bromo-2-ethylpyridine;8-bromo-7-(4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;(2-ethyl-4-pyridinyl)boronic acid;8-(2-ethyl-4-pyridinyl)-7-(4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine.
What is the SMILES notation for 4-bromo-2-ethylpyridine;8-bromo-7-(4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;(2-ethyl-4-pyridinyl)boronic acid;8-(2-ethyl-4-pyridinyl)-7-(4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?
The canonical SMILES for 4-bromo-2-ethylpyridine;8-bromo-7-(4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;(2-ethyl-4-pyridinyl)boronic acid;8-(2-ethyl-4-pyridinyl)-7-(4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine is CCc1cc(-c2c(-c3ccc(F)cc3)nc(N)n3nc(Cc4ncccc4F)nc23)ccn1.CCc1cc(B(O)O)ccn1.CCc1cc(Br)ccn1.Nc1nc(-c2ccc(F)cc2)c(Br)c2nc(Cc3ncccc3F)nn12.
What is the InChIKey of 4-bromo-2-ethylpyridine;8-bromo-7-(4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;(2-ethyl-4-pyridinyl)boronic acid;8-(2-ethyl-4-pyridinyl)-7-(4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?
The InChIKey is SQIXGRZRPDZOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2N7.C17H11BrF2N6.C7H10BNO2.C7H8BrN/c1-2-17-12-15(9-11-28-17)21-22(14-5-7-16(25)8-6-14)31-24(27)33-23(21)30-20(32-33)13-19-18(26)4-3-10-29-19;18-14-15(9-3-5-10(19)6-4-9)24-17(21)26-16(14)23-13(25-26)8-12-11(20)2-1-7-22-12;1-2-7-5-6(8(10)11)3-4-9-7;1-2-7-5-6(8)3-4-9-7/h3-12H,2,13H2,1H3,(H2,27,31);1-7H,8H2,(H2,21,24);3-5,10-11H,2H2,1H3;3-5H,2H2,1H3.
What are the key properties of 4-bromo-2-ethylpyridine;8-bromo-7-(4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;(2-ethyl-4-pyridinyl)boronic acid;8-(2-ethyl-4-pyridinyl)-7-(4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?
4-bromo-2-ethylpyridine;8-bromo-7-(4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;(2-ethyl-4-pyridinyl)boronic acid;8-(2-ethyl-4-pyridinyl)-7-(4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine has a molecular weight of 1197.70 g/mol, XLogP of 9.39, 11 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-ethylpyridine;8-bromo-7-(4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;(2-ethyl-4-pyridinyl)boronic acid;8-(2-ethyl-4-pyridinyl)-7-(4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine is sourced from PubChem (CID 160907632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).