4-bromo-N-methylpyridine-2-carboxamide;4-bromopyridine-2-carboxylic acid;deuterio(fluoro)methane;methyl 2-[2-chloro-4-[2-(methylcarbamoyl)-4-pyridinyl]phenyl]acetate;methyl 2-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate

C45H49BBr2Cl2FN5O10 — CID 159981814

About 4-bromo-N-methylpyridine-2-carboxamide;4-bromopyridine-2-carboxylic acid;deuterio(fluoro)methane;methyl 2-[2-chloro-4-[2-(methylcarbamoyl)-4-pyridinyl]phenyl]acetate;methyl 2-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate

4-bromo-N-methylpyridine-2-carboxamide;4-bromopyridine-2-carboxylic acid;deuterio(fluoro)methane;methyl 2-[2-chloro-4-[2-(methylcarbamoyl)-4-pyridinyl]phenyl]acetate;methyl 2-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate (PubChem CID 159981814) has the molecular formula C45H49BBr2Cl2FN5O10 and a molecular weight of 1081.44 g/mol. Its IUPAC name is 4-bromo-N-methylpyridine-2-carboxamide;4-bromopyridine-2-carboxylic acid;deuterio(fluoro)methane;methyl 2-[2-chloro-4-[2-(methylcarbamoyl)-4-pyridinyl]phenyl]acetate;methyl 2-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate.

Molecular Properties

• Compound Name: 4-bromo-N-methylpyridine-2-carboxamide;4-bromopyridine-2-carboxylic acid;deuterio(fluoro)methane;methyl 2-[2-chloro-4-[2-(methylcarbamoyl)-4-pyridinyl]phenyl]acetate;methyl 2-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
• PubChem CID: 159981814
• Molecular Formula: C45H49BBr2Cl2FN5O10
• Molecular Weight: 1081.44 g/mol
• Exact Mass: 1078.14
• IUPAC Name: 4-bromo-N-methylpyridine-2-carboxamide;4-bromopyridine-2-carboxylic acid;deuterio(fluoro)methane;methyl 2-[2-chloro-4-[2-(methylcarbamoyl)-4-pyridinyl]phenyl]acetate;methyl 2-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate
• SMILES: CNC(=O)c1cc(-c2ccc(CC(=O)OC)c(Cl)c2)ccn1.CNC(=O)c1cc(Br)ccn1.COC(=O)Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cl.O=C(O)c1cc(Br)ccn1.[2H]CF
• InChI: InChI=1S/C16H15ClN2O3.C15H20BClO4.C7H7BrN2O.C6H4BrNO2.CH3F/c1-18-16(21)14-8-11(5-6-19-14)10-3-4-12(13(17)7-10)9-15(20)22-2;1-14(2)15(3,4)21-16(20-14)11-7-6-10(12(17)9-11)8-13(18)19-5;1-9-7(11)6-4-5(8)2-3-10-6;7-4-1-2-8-5(3-4)6(9)10;1-2/h3-8H,9H2,1-2H3,(H,18,21);6-7,9H,8H2,1-5H3;2-4H,1H3,(H,9,11);1-3H,(H,9,10);1H3/i;;;;1D
• InChIKey: OFWDVXNBLLWQGK-KBJZJHATSA-N
• XLogP: 8.16
• TPSA: 205.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1081.44
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-methylpyridine-2-carboxamide;4-bromopyridine-2-carboxylic acid;deuterio(fluoro)methane;methyl 2-[2-chloro-4-[2-(methylcarbamoyl)-4-pyridinyl]phenyl]acetate;methyl 2-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate?

The IUPAC name of 4-bromo-N-methylpyridine-2-carboxamide;4-bromopyridine-2-carboxylic acid;deuterio(fluoro)methane;methyl 2-[2-chloro-4-[2-(methylcarbamoyl)-4-pyridinyl]phenyl]acetate;methyl 2-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate (CID 159981814) is 4-bromo-N-methylpyridine-2-carboxamide;4-bromopyridine-2-carboxylic acid;deuterio(fluoro)methane;methyl 2-[2-chloro-4-[2-(methylcarbamoyl)-4-pyridinyl]phenyl]acetate;methyl 2-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate.

What is the SMILES notation for 4-bromo-N-methylpyridine-2-carboxamide;4-bromopyridine-2-carboxylic acid;deuterio(fluoro)methane;methyl 2-[2-chloro-4-[2-(methylcarbamoyl)-4-pyridinyl]phenyl]acetate;methyl 2-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate?

The canonical SMILES for 4-bromo-N-methylpyridine-2-carboxamide;4-bromopyridine-2-carboxylic acid;deuterio(fluoro)methane;methyl 2-[2-chloro-4-[2-(methylcarbamoyl)-4-pyridinyl]phenyl]acetate;methyl 2-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate is CNC(=O)c1cc(-c2ccc(CC(=O)OC)c(Cl)c2)ccn1.CNC(=O)c1cc(Br)ccn1.COC(=O)Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cl.O=C(O)c1cc(Br)ccn1.[2H]CF.

What is the InChIKey of 4-bromo-N-methylpyridine-2-carboxamide;4-bromopyridine-2-carboxylic acid;deuterio(fluoro)methane;methyl 2-[2-chloro-4-[2-(methylcarbamoyl)-4-pyridinyl]phenyl]acetate;methyl 2-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate?

The InChIKey is OFWDVXNBLLWQGK-KBJZJHATSA-N. The full InChI is InChI=1S/C16H15ClN2O3.C15H20BClO4.C7H7BrN2O.C6H4BrNO2.CH3F/c1-18-16(21)14-8-11(5-6-19-14)10-3-4-12(13(17)7-10)9-15(20)22-2;1-14(2)15(3,4)21-16(20-14)11-7-6-10(12(17)9-11)8-13(18)19-5;1-9-7(11)6-4-5(8)2-3-10-6;7-4-1-2-8-5(3-4)6(9)10;1-2/h3-8H,9H2,1-2H3,(H,18,21);6-7,9H,8H2,1-5H3;2-4H,1H3,(H,9,11);1-3H,(H,9,10);1H3/i;;;;1D.

What are the key properties of 4-bromo-N-methylpyridine-2-carboxamide;4-bromopyridine-2-carboxylic acid;deuterio(fluoro)methane;methyl 2-[2-chloro-4-[2-(methylcarbamoyl)-4-pyridinyl]phenyl]acetate;methyl 2-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate?

4-bromo-N-methylpyridine-2-carboxamide;4-bromopyridine-2-carboxylic acid;deuterio(fluoro)methane;methyl 2-[2-chloro-4-[2-(methylcarbamoyl)-4-pyridinyl]phenyl]acetate;methyl 2-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate has a molecular weight of 1081.44 g/mol, XLogP of 8.16, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-methylpyridine-2-carboxamide;4-bromopyridine-2-carboxylic acid;deuterio(fluoro)methane;methyl 2-[2-chloro-4-[2-(methylcarbamoyl)-4-pyridinyl]phenyl]acetate;methyl 2-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate is sourced from PubChem (CID 159981814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).