dicesium;sodium;2-bromopyridine;deuterio(fluoro)methane;ethyl 5-methoxy-1H-pyrazole-4-carboxylate;ethyl 3-methoxy-1-pyridin-2-ylpyrazole-4-carboxylate;hydride;3-methoxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-pyridin-2-ylpyrazole-4-carboxamide;3-methoxy-1-pyridin-2-ylpyrazole-4-carboxylic acid;oxido formate;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;hydroxide

C66H75BrCs2FN22NaO15 — CID 160959887

IUPACdicesium;sodium;2-bromopyridine;deuterio(fluoro)methane;ethyl 5-methoxy-1H-pyrazole-4-carboxylate;ethyl 3-methoxy-1-pyridin-2-ylpyrazole-4-carboxylate;hydride;3-methoxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-pyridin-2-ylpyrazole-4-carboxamide;3-methoxy-1-pyridin-2-ylpyrazole-4-carboxylic acid;oxido formate;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;hydroxide
SMILESBrc1ccccn1.CC(C)n1cnnc1-c1cccc(N)n1.CCOC(=O)c1cn(-c2ccccn2)nc1OC.CCOC(=O)c1cn[nH]c1OC.COc1nn(-c2ccccn2)cc1C(=O)Nc1cccc(-c2nncn2C(C)C)n1.COc1nn(-c2ccccn2)cc1C(=O)O.O=CO[O-].[2H]CF.[Cs+].[Cs+].[H-].[Na+].[OH-]
InChIInChI=1S/C20H20N8O2.C12H13N3O3.C10H13N5.C10H9N3O3.C7H10N2O3.C5H4BrN.CH3F.CH2O3.2Cs.Na.H2O.H/c1-13(2)27-12-22-25-18(27)15-7-6-8-16(23-15)24-19(29)14-11-28(26-20(14)30-3)17-9-4-5-10-21-17;1-3-18-12(16)9-8-15(14-11(9)17-2)10-6-4-5-7-13-10;1-7(2)15-6-12-14-10(15)8-4-3-5-9(11)13-8;1-16-9-7(10(14)15)6-13(12-9)8-4-2-3-5-11-8;1-3-12-7(10)5-4-8-9-6(5)11-2;6-5-3-1-2-4-7-5;1-2;2-1-4-3;;;;;/h4-13H,1-3H3,(H,23,24,29);4-8H,3H2,1-2H3;3-7H,1-2H3,(H2,11,13);2-6H,1H3,(H,14,15);4H,3H2,1-2H3,(H,8,9);1-4H;1H3;1,3H;;;;1H2;/q;;;;;;;;3*+1;;-1/p-2/i;;;;;;1D;;;;;;
InChIKeyIHLSRMIPJVFIEC-KJPPYSQNSA-L
MW1805.17 g/mol
LogP-0.90
Rot. Bonds19

About dicesium;sodium;2-bromopyridine;deuterio(fluoro)methane;ethyl 5-methoxy-1H-pyrazole-4-carboxylate;ethyl 3-methoxy-1-pyridin-2-ylpyrazole-4-carboxylate;hydride;3-methoxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-pyridin-2-ylpyrazole-4-carboxamide;3-methoxy-1-pyridin-2-ylpyrazole-4-carboxylic acid;oxido formate;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;hydroxide

dicesium;sodium;2-bromopyridine;deuterio(fluoro)methane;ethyl 5-methoxy-1H-pyrazole-4-carboxylate;ethyl 3-methoxy-1-pyridin-2-ylpyrazole-4-carboxylate;hydride;3-methoxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-pyridin-2-ylpyrazole-4-carboxamide;3-methoxy-1-pyridin-2-ylpyrazole-4-carboxylic acid;oxido formate;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;hydroxide (PubChem CID 160959887) has the molecular formula C66H75BrCs2FN22NaO15 and a molecular weight of 1805.17 g/mol. Its IUPAC name is dicesium;sodium;2-bromopyridine;deuterio(fluoro)methane;ethyl 5-methoxy-1H-pyrazole-4-carboxylate;ethyl 3-methoxy-1-pyridin-2-ylpyrazole-4-carboxylate;hydride;3-methoxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-pyridin-2-ylpyrazole-4-carboxamide;3-methoxy-1-pyridin-2-ylpyrazole-4-carboxylic acid;oxido formate;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;hydroxide.

Molecular Properties

Compound Namedicesium;sodium;2-bromopyridine;deuterio(fluoro)methane;ethyl 5-methoxy-1H-pyrazole-4-carboxylate;ethyl 3-methoxy-1-pyridin-2-ylpyrazole-4-carboxylate;hydride;3-methoxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-pyridin-2-ylpyrazole-4-carboxamide;3-methoxy-1-pyridin-2-ylpyrazole-4-carboxylic acid;oxido formate;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;hydroxide
PubChem CID160959887
Molecular FormulaC66H75BrCs2FN22NaO15
Molecular Weight1805.17 g/mol
Exact Mass1803.30
IUPAC Namedicesium;sodium;2-bromopyridine;deuterio(fluoro)methane;ethyl 5-methoxy-1H-pyrazole-4-carboxylate;ethyl 3-methoxy-1-pyridin-2-ylpyrazole-4-carboxylate;hydride;3-methoxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-pyridin-2-ylpyrazole-4-carboxamide;3-methoxy-1-pyridin-2-ylpyrazole-4-carboxylic acid;oxido formate;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;hydroxide
SMILESBrc1ccccn1.CC(C)n1cnnc1-c1cccc(N)n1.CCOC(=O)c1cn(-c2ccccn2)nc1OC.CCOC(=O)c1cn[nH]c1OC.COc1nn(-c2ccccn2)cc1C(=O)Nc1cccc(-c2nncn2C(C)C)n1.COc1nn(-c2ccccn2)cc1C(=O)O.O=CO[O-].[2H]CF.[Cs+].[Cs+].[H-].[Na+].[OH-]
InChIInChI=1S/C20H20N8O2.C12H13N3O3.C10H13N5.C10H9N3O3.C7H10N2O3.C5H4BrN.CH3F.CH2O3.2Cs.Na.H2O.H/c1-13(2)27-12-22-25-18(27)15-7-6-8-16(23-15)24-19(29)14-11-28(26-20(14)30-3)17-9-4-5-10-21-17;1-3-18-12(16)9-8-15(14-11(9)17-2)10-6-4-5-7-13-10;1-7(2)15-6-12-14-10(15)8-4-3-5-9(11)13-8;1-16-9-7(10(14)15)6-13(12-9)8-4-2-3-5-11-8;1-3-12-7(10)5-4-8-9-6(5)11-2;6-5-3-1-2-4-7-5;1-2;2-1-4-3;;;;;/h4-13H,1-3H3,(H,23,24,29);4-8H,3H2,1-2H3;3-7H,1-2H3,(H2,11,13);2-6H,1H3,(H,14,15);4H,3H2,1-2H3,(H,8,9);1-4H;1H3;1,3H;;;;1H2;/q;;;;;;;;3*+1;;-1/p-2/i;;;;;;1D;;;;;;
InChIKeyIHLSRMIPJVFIEC-KJPPYSQNSA-L
XLogP-0.90
TPSA482.20 Ų
H-Bond Donors4
H-Bond Acceptors34
Rotatable Bonds19
Heavy Atoms108
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001805.17
LogP ≤ 5-0.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze dicesium;sodium;2-bromopyridine;deuterio(fluoro)methane;ethyl 5-methoxy-1H-pyrazole-4-carboxylate;ethyl 3-methoxy-1-pyridin-2-ylpyrazole-4-carboxylate;hydride;3-methoxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-pyridin-2-ylpyrazole-4-carboxamide;3-methoxy-1-pyridin-2-ylpyrazole-4-carboxylic acid;oxido formate;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;hydroxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of dicesium;sodium;2-bromopyridine;deuterio(fluoro)methane;ethyl 5-methoxy-1H-pyrazole-4-carboxylate;ethyl 3-methoxy-1-pyridin-2-ylpyrazole-4-carboxylate;hydride;3-methoxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-pyridin-2-ylpyrazole-4-carboxamide;3-methoxy-1-pyridin-2-ylpyrazole-4-carboxylic acid;oxido formate;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;hydroxide?
The IUPAC name of dicesium;sodium;2-bromopyridine;deuterio(fluoro)methane;ethyl 5-methoxy-1H-pyrazole-4-carboxylate;ethyl 3-methoxy-1-pyridin-2-ylpyrazole-4-carboxylate;hydride;3-methoxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-pyridin-2-ylpyrazole-4-carboxamide;3-methoxy-1-pyridin-2-ylpyrazole-4-carboxylic acid;oxido formate;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;hydroxide (CID 160959887) is dicesium;sodium;2-bromopyridine;deuterio(fluoro)methane;ethyl 5-methoxy-1H-pyrazole-4-carboxylate;ethyl 3-methoxy-1-pyridin-2-ylpyrazole-4-carboxylate;hydride;3-methoxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-pyridin-2-ylpyrazole-4-carboxamide;3-methoxy-1-pyridin-2-ylpyrazole-4-carboxylic acid;oxido formate;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;hydroxide.
What is the SMILES notation for dicesium;sodium;2-bromopyridine;deuterio(fluoro)methane;ethyl 5-methoxy-1H-pyrazole-4-carboxylate;ethyl 3-methoxy-1-pyridin-2-ylpyrazole-4-carboxylate;hydride;3-methoxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-pyridin-2-ylpyrazole-4-carboxamide;3-methoxy-1-pyridin-2-ylpyrazole-4-carboxylic acid;oxido formate;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;hydroxide?
The canonical SMILES for dicesium;sodium;2-bromopyridine;deuterio(fluoro)methane;ethyl 5-methoxy-1H-pyrazole-4-carboxylate;ethyl 3-methoxy-1-pyridin-2-ylpyrazole-4-carboxylate;hydride;3-methoxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-pyridin-2-ylpyrazole-4-carboxamide;3-methoxy-1-pyridin-2-ylpyrazole-4-carboxylic acid;oxido formate;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;hydroxide is Brc1ccccn1.CC(C)n1cnnc1-c1cccc(N)n1.CCOC(=O)c1cn(-c2ccccn2)nc1OC.CCOC(=O)c1cn[nH]c1OC.COc1nn(-c2ccccn2)cc1C(=O)Nc1cccc(-c2nncn2C(C)C)n1.COc1nn(-c2ccccn2)cc1C(=O)O.O=CO[O-].[2H]CF.[Cs+].[Cs+].[H-].[Na+].[OH-].
What is the InChIKey of dicesium;sodium;2-bromopyridine;deuterio(fluoro)methane;ethyl 5-methoxy-1H-pyrazole-4-carboxylate;ethyl 3-methoxy-1-pyridin-2-ylpyrazole-4-carboxylate;hydride;3-methoxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-pyridin-2-ylpyrazole-4-carboxamide;3-methoxy-1-pyridin-2-ylpyrazole-4-carboxylic acid;oxido formate;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;hydroxide?
The InChIKey is IHLSRMIPJVFIEC-KJPPYSQNSA-L. The full InChI is InChI=1S/C20H20N8O2.C12H13N3O3.C10H13N5.C10H9N3O3.C7H10N2O3.C5H4BrN.CH3F.CH2O3.2Cs.Na.H2O.H/c1-13(2)27-12-22-25-18(27)15-7-6-8-16(23-15)24-19(29)14-11-28(26-20(14)30-3)17-9-4-5-10-21-17;1-3-18-12(16)9-8-15(14-11(9)17-2)10-6-4-5-7-13-10;1-7(2)15-6-12-14-10(15)8-4-3-5-9(11)13-8;1-16-9-7(10(14)15)6-13(12-9)8-4-2-3-5-11-8;1-3-12-7(10)5-4-8-9-6(5)11-2;6-5-3-1-2-4-7-5;1-2;2-1-4-3;;;;;/h4-13H,1-3H3,(H,23,24,29);4-8H,3H2,1-2H3;3-7H,1-2H3,(H2,11,13);2-6H,1H3,(H,14,15);4H,3H2,1-2H3,(H,8,9);1-4H;1H3;1,3H;;;;1H2;/q;;;;;;;;3*+1;;-1/p-2/i;;;;;;1D;;;;;;.
What are the key properties of dicesium;sodium;2-bromopyridine;deuterio(fluoro)methane;ethyl 5-methoxy-1H-pyrazole-4-carboxylate;ethyl 3-methoxy-1-pyridin-2-ylpyrazole-4-carboxylate;hydride;3-methoxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-pyridin-2-ylpyrazole-4-carboxamide;3-methoxy-1-pyridin-2-ylpyrazole-4-carboxylic acid;oxido formate;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;hydroxide?
dicesium;sodium;2-bromopyridine;deuterio(fluoro)methane;ethyl 5-methoxy-1H-pyrazole-4-carboxylate;ethyl 3-methoxy-1-pyridin-2-ylpyrazole-4-carboxylate;hydride;3-methoxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-pyridin-2-ylpyrazole-4-carboxamide;3-methoxy-1-pyridin-2-ylpyrazole-4-carboxylic acid;oxido formate;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;hydroxide has a molecular weight of 1805.17 g/mol, XLogP of -0.90, 19 rotatable bonds, 4 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for dicesium;sodium;2-bromopyridine;deuterio(fluoro)methane;ethyl 5-methoxy-1H-pyrazole-4-carboxylate;ethyl 3-methoxy-1-pyridin-2-ylpyrazole-4-carboxylate;hydride;3-methoxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-pyridin-2-ylpyrazole-4-carboxamide;3-methoxy-1-pyridin-2-ylpyrazole-4-carboxylic acid;oxido formate;6-(4-propan-2-yl-1,2,4-triazol-3-yl)pyridin-2-amine;hydroxide is sourced from PubChem (CID 160959887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).