5-[5-amino-7-(4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one;8-bromo-7-(4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;methane;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one

C54H54BBrF4N14O4 — CID 159980842

IUPAC5-[5-amino-7-(4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one;8-bromo-7-(4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;methane;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one
SMILESC.C.Cn1cc(-c2c(-c3ccc(F)cc3)nc(N)n3nc(Cc4ncccc4F)nc23)ccc1=O.Cn1cc(B2OC(C)(C)C(C)(C)O2)ccc1=O.Nc1nc(-c2ccc(F)cc2)c(Br)c2nc(Cc3ncccc3F)nn12
InChIInChI=1S/C23H17F2N7O.C17H11BrF2N6.C12H18BNO3.2CH4/c1-31-12-14(6-9-19(31)33)20-21(13-4-7-15(24)8-5-13)29-23(26)32-22(20)28-18(30-32)11-17-16(25)3-2-10-27-17;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;1-11(2)12(3,4)17-13(16-11)9-6-7-10(15)14(5)8-9;;/h2-10,12H,11H2,1H3,(H2,26,29);1-7H,8H2,(H2,21,24);6-8H,1-5H3;2*1H4
InChIKeyOFTCJBZERVMCHM-UHFFFAOYSA-N
MW1129.83 g/mol
LogP8.36
Rot. Bonds8

About 5-[5-amino-7-(4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one;8-bromo-7-(4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;methane;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one

5-[5-amino-7-(4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one;8-bromo-7-(4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;methane;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one (PubChem CID 159980842) has the molecular formula C54H54BBrF4N14O4 and a molecular weight of 1129.83 g/mol. Its IUPAC name is 5-[5-amino-7-(4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one;8-bromo-7-(4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;methane;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one.

Molecular Properties

Compound Name5-[5-amino-7-(4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one;8-bromo-7-(4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;methane;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one
PubChem CID159980842
Molecular FormulaC54H54BBrF4N14O4
Molecular Weight1129.83 g/mol
Exact Mass1128.37
IUPAC Name5-[5-amino-7-(4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one;8-bromo-7-(4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;methane;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one
SMILESC.C.Cn1cc(-c2c(-c3ccc(F)cc3)nc(N)n3nc(Cc4ncccc4F)nc23)ccc1=O.Cn1cc(B2OC(C)(C)C(C)(C)O2)ccc1=O.Nc1nc(-c2ccc(F)cc2)c(Br)c2nc(Cc3ncccc3F)nn12
InChIInChI=1S/C23H17F2N7O.C17H11BrF2N6.C12H18BNO3.2CH4/c1-31-12-14(6-9-19(31)33)20-21(13-4-7-15(24)8-5-13)29-23(26)32-22(20)28-18(30-32)11-17-16(25)3-2-10-27-17;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;1-11(2)12(3,4)17-13(16-11)9-6-7-10(15)14(5)8-9;;/h2-10,12H,11H2,1H3,(H2,26,29);1-7H,8H2,(H2,21,24);6-8H,1-5H3;2*1H4
InChIKeyOFTCJBZERVMCHM-UHFFFAOYSA-N
XLogP8.36
TPSA226.44 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds8
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001129.83
LogP ≤ 58.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 5-[5-amino-7-(4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one;8-bromo-7-(4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;methane;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one with MolForge

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Related Compounds

1-[4-[7-Amino-6-bromo-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone
CID 68090832
1-[4-[7-Amino-6-bromo-3-(6-phenylpyridin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2,2,2-trifluoroethanone
CID 88579335
1-[4-[7-Amino-6-bromo-3-[6-(2,4-difluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]propan-1-one
CID 144072551
1-[4-[7-Amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2,2-difluoropropan-1-one
CID 144073720
5-[2-Amino-7-[1-[1-[6-(trifluoromethyl)pyridin-3-yl]propyl]pyrazol-4-yl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-1-(difluoromethyl)pyridin-2-one
CID 155214255
1-[5-[6-Amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-2,3,4,7-tetrahydroazepin-1-yl]-2,2,2-trifluoroethanone;5-bromo-3-[1-(2,3-difluorophenyl)tetrazol-5-yl]pyridin-2-amine;tert-butyl 5-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-2,3,4,7-tetrahydroazepine-1-carboxylate;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3,4,7-tetrahydroazepine-1-carboxylate
CID 157562278
3-bromo-N-ethyl-N-[5-(trifluoromethyl)-2-pyridinyl]pyrazolo[1,5-a]pyridine-5-carboxamide;N-ethyl-3-[4-(methylcarbamoyl)phenyl]-N-[5-(trifluoromethyl)-2-pyridinyl]pyrazolo[1,5-a]pyridine-5-carboxamide;[4-(methylcarbamoyl)phenyl]boronic acid
CID 159671176
8-Bromo-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;carbanide;2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
CID 160819800
tert-butyl N-[5-phenyl-3-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N-(pyridin-3-ylmethyl)carbamate
CID 161026941
8-Bromo-7-(4-fluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;bis(7-(4-fluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine);2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine
CID 161140450
8-Bromo-7-(3-fluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine;bis(7-(3-fluorophenyl)-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine)
CID 161688234
N-[3-(3-bromopyrazolo[1,5-a]pyrimidin-7-yl)phenyl]-3-(trifluoromethyl)benzamide;methane;(2-methoxypyrimidin-5-yl)boronic acid;N-[3-[3-(2-methoxypyrimidin-5-yl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 162144175

Frequently Asked Questions

What is the IUPAC name of 5-[5-amino-7-(4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one;8-bromo-7-(4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;methane;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one?
The IUPAC name of 5-[5-amino-7-(4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one;8-bromo-7-(4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;methane;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one (CID 159980842) is 5-[5-amino-7-(4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one;8-bromo-7-(4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;methane;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one.
What is the SMILES notation for 5-[5-amino-7-(4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one;8-bromo-7-(4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;methane;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one?
The canonical SMILES for 5-[5-amino-7-(4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one;8-bromo-7-(4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;methane;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one is C.C.Cn1cc(-c2c(-c3ccc(F)cc3)nc(N)n3nc(Cc4ncccc4F)nc23)ccc1=O.Cn1cc(B2OC(C)(C)C(C)(C)O2)ccc1=O.Nc1nc(-c2ccc(F)cc2)c(Br)c2nc(Cc3ncccc3F)nn12.
What is the InChIKey of 5-[5-amino-7-(4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one;8-bromo-7-(4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;methane;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one?
The InChIKey is OFTCJBZERVMCHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F2N7O.C17H11BrF2N6.C12H18BNO3.2CH4/c1-31-12-14(6-9-19(31)33)20-21(13-4-7-15(24)8-5-13)29-23(26)32-22(20)28-18(30-32)11-17-16(25)3-2-10-27-17;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;1-11(2)12(3,4)17-13(16-11)9-6-7-10(15)14(5)8-9;;/h2-10,12H,11H2,1H3,(H2,26,29);1-7H,8H2,(H2,21,24);6-8H,1-5H3;2*1H4.
What are the key properties of 5-[5-amino-7-(4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one;8-bromo-7-(4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;methane;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one?
5-[5-amino-7-(4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one;8-bromo-7-(4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;methane;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one has a molecular weight of 1129.83 g/mol, XLogP of 8.36, 8 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-amino-7-(4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one;8-bromo-7-(4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;methane;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one is sourced from PubChem (CID 159980842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).