5-bromopyridine-3-carbaldehyde;(E)-3-(5-bromo-3-pyridinyl)-1-(4-fluorophenyl)prop-2-en-1-one;1-(4-fluorophenyl)ethanone;N-[4-[5-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]-3-pyridinyl]-2-pyridinyl]acetamide;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide

C62H55BBr2F3N7O8 — CID 158618211

IUPAC5-bromopyridine-3-carbaldehyde;(E)-3-(5-bromo-3-pyridinyl)-1-(4-fluorophenyl)prop-2-en-1-one;1-(4-fluorophenyl)ethanone;N-[4-[5-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]-3-pyridinyl]-2-pyridinyl]acetamide;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(-c2cncc(/C=C/C(=O)c3ccc(F)cc3)c2)ccn1.CC(=O)Nc1cc(B2OC(C)(C)C(C)(C)O2)ccn1.CC(=O)c1ccc(F)cc1.O=C(/C=C/c1cncc(Br)c1)c1ccc(F)cc1.O=Cc1cncc(Br)c1
InChIInChI=1S/C21H16FN3O2.C14H9BrFNO.C13H19BN2O3.C8H7FO.C6H4BrNO/c1-14(26)25-21-11-17(8-9-24-21)18-10-15(12-23-13-18)2-7-20(27)16-3-5-19(22)6-4-16;15-12-7-10(8-17-9-12)1-6-14(18)11-2-4-13(16)5-3-11;1-9(17)16-11-8-10(6-7-15-11)14-18-12(2,3)13(4,5)19-14;1-6(10)7-2-4-8(9)5-3-7;7-6-1-5(4-9)2-8-3-6/h2-13H,1H3,(H,24,25,26);1-9H;6-8H,1-5H3,(H,15,16,17);2-5H,1H3;1-4H/b7-2+;6-1+;;;
InChIKeyHXQSWWBBUPKEAZ-GIVQYCBHSA-N
MW1253.78 g/mol
LogP13.04
Rot. Bonds12

About 5-bromopyridine-3-carbaldehyde;(E)-3-(5-bromo-3-pyridinyl)-1-(4-fluorophenyl)prop-2-en-1-one;1-(4-fluorophenyl)ethanone;N-[4-[5-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]-3-pyridinyl]-2-pyridinyl]acetamide;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide

5-bromopyridine-3-carbaldehyde;(E)-3-(5-bromo-3-pyridinyl)-1-(4-fluorophenyl)prop-2-en-1-one;1-(4-fluorophenyl)ethanone;N-[4-[5-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]-3-pyridinyl]-2-pyridinyl]acetamide;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide (PubChem CID 158618211) has the molecular formula C62H55BBr2F3N7O8 and a molecular weight of 1253.78 g/mol. Its IUPAC name is 5-bromopyridine-3-carbaldehyde;(E)-3-(5-bromo-3-pyridinyl)-1-(4-fluorophenyl)prop-2-en-1-one;1-(4-fluorophenyl)ethanone;N-[4-[5-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]-3-pyridinyl]-2-pyridinyl]acetamide;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide.

Molecular Properties

Compound Name5-bromopyridine-3-carbaldehyde;(E)-3-(5-bromo-3-pyridinyl)-1-(4-fluorophenyl)prop-2-en-1-one;1-(4-fluorophenyl)ethanone;N-[4-[5-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]-3-pyridinyl]-2-pyridinyl]acetamide;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide
PubChem CID158618211
Molecular FormulaC62H55BBr2F3N7O8
Molecular Weight1253.78 g/mol
Exact Mass1251.25
IUPAC Name5-bromopyridine-3-carbaldehyde;(E)-3-(5-bromo-3-pyridinyl)-1-(4-fluorophenyl)prop-2-en-1-one;1-(4-fluorophenyl)ethanone;N-[4-[5-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]-3-pyridinyl]-2-pyridinyl]acetamide;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(-c2cncc(/C=C/C(=O)c3ccc(F)cc3)c2)ccn1.CC(=O)Nc1cc(B2OC(C)(C)C(C)(C)O2)ccn1.CC(=O)c1ccc(F)cc1.O=C(/C=C/c1cncc(Br)c1)c1ccc(F)cc1.O=Cc1cncc(Br)c1
InChIInChI=1S/C21H16FN3O2.C14H9BrFNO.C13H19BN2O3.C8H7FO.C6H4BrNO/c1-14(26)25-21-11-17(8-9-24-21)18-10-15(12-23-13-18)2-7-20(27)16-3-5-19(22)6-4-16;15-12-7-10(8-17-9-12)1-6-14(18)11-2-4-13(16)5-3-11;1-9(17)16-11-8-10(6-7-15-11)14-18-12(2,3)13(4,5)19-14;1-6(10)7-2-4-8(9)5-3-7;7-6-1-5(4-9)2-8-3-6/h2-13H,1H3,(H,24,25,26);1-9H;6-8H,1-5H3,(H,15,16,17);2-5H,1H3;1-4H/b7-2+;6-1+;;;
InChIKeyHXQSWWBBUPKEAZ-GIVQYCBHSA-N
XLogP13.04
TPSA209.39 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001253.78
LogP ≤ 513.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 5-bromopyridine-3-carbaldehyde;(E)-3-(5-bromo-3-pyridinyl)-1-(4-fluorophenyl)prop-2-en-1-one;1-(4-fluorophenyl)ethanone;N-[4-[5-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]-3-pyridinyl]-2-pyridinyl]acetamide;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide with MolForge

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Related Compounds

5-bromopyridin-2-amine;5-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-amine;tert-butyl N-(5-formyl-2-pyridinyl)-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate;methane;4-(trifluoromethyl)benzaldehyde;6-[[4-(trifluoromethyl)phenyl]methylamino]pyridine-3-carbaldehyde
CID 158363593
2-amino-N-[(3,4-difluorophenyl)methyl]-5-(trifluoromethyl)pyridine-3-carboxamide;5-[4-(aminomethyl)phenyl]-3-methylpyridin-2-amine;2-[[4-(6-amino-5-methyl-3-pyridinyl)phenyl]methylamino]-N-[(3,4-difluorophenyl)methyl]-5-(trifluoromethyl)pyridine-3-carboxamide;5-bromo-3-methylpyridin-2-amine;N-[(3,4-difluorophenyl)methyl]-2-fluoro-5-(trifluoromethyl)pyridine-3-carboxamide;[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine;hydrochloride
CID 160291904
6-bromo-4,4-difluoro-2,3-dihydro-1H-1,8-naphthyridine;6-bromo-4,4-difluoro-2,3-dihydro-1,8-naphthyridine-1-carboxamide;6-bromo-2,3-dihydro-1H-1,8-naphthyridin-4-one;tert-butyl 6-bromo-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl 6-bromo-4-oxo-2,3-dihydro-1,8-naphthyridine-1-carboxylate;4,4-difluoro-6-pyridin-3-yl-2,3-dihydro-1,8-naphthyridine-1-carboxamide;N-ethyl-N-(trifluoro-lambda4-sulfanyl)ethanamine;N-oxobenzamide;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 162279756
4-bromo-N-(4-propan-2-yl-2-pyridinyl)benzamide;N-(4-propan-2-yl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 157136988
5-bromo-2-chloropyridine;2-[(5-bromo-2-pyridinyl)amino]ethanol;5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[4-[6-(2-hydroxyethylamino)-3-pyridinyl]phenyl]methylamino]pyridine-3-carboxamide;5-cyano-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylamino]pyridine-3-carboxamide
CID 157322362
N-[5-(2-acetamido-4-pyridinyl)-3-pyridinyl]-2,4-difluoro-N-methylbenzamide;5-bromopyridin-3-amine;N-(5-bromo-3-pyridinyl)-2,4-difluoro-N-methylbenzamide;2-(5-bromo-3-pyridinyl)-1-(2,4-difluorophenyl)ethanone;2,4-difluorobenzoyl chloride;iodomethane;methane;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide
CID 157586746
4-(6-Amino-5-bromo-3-pyridinyl)-1-methylpiperidin-2-one;4-(6-amino-3-pyridinyl)-1-methylpiperidin-2-one;4-bromo-1-methylpyridin-2-one;4-(6-fluoro-3-pyridinyl)-1-methylpiperidin-2-one;4-(6-fluoro-3-pyridinyl)-1-methylpyridin-2-one;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 157716411
N-[5-(2-acetamido-4-pyridinyl)-2-methyl-3-pyridinyl]-2,4-difluoro-N-methylbenzamide;5-bromopyridin-3-amine;N-(5-bromo-3-pyridinyl)-2,4-difluoro-N-methylbenzamide;2-(5-bromo-3-pyridinyl)-1-(2,4-difluorophenyl)ethanone;2,4-difluorobenzoyl chloride;iodomethane;methane;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide
CID 157899579
N-(5-bromo-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-2-oxoethyl]benzamide;N-(5-bromo-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)-2-fluorophenyl]-2-oxoethyl]-5-methylbenzamide;bis(N-(5-bromo-2-pyridinyl)-2-[2-[4-(N,N-dimethylcarbamimidoyl)phenyl]-2-oxoethyl]-5-methylbenzamide);methane
CID 157993628
3-(6-amino-5-bromo-3-pyridinyl)-N-[2-(dimethylamino)ethyl]benzamide;3-(6-amino-5-methyl-3-pyridinyl)-N-[2-(dimethylamino)ethyl]benzamide;3-(6-amino-3-pyridinyl)-N-[2-(dimethylamino)ethyl]benzamide;5-bromopyridin-2-amine;N-[2-(dimethylamino)ethyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 158152171
5-(6-amino-5-bromo-3-pyridinyl)piperidin-2-one;5-(6-amino-3-pyridinyl)piperidin-2-one;5-bromo-1H-pyridin-2-one;5-bromo-1-(2-trimethylsilylethoxymethyl)pyridin-2-one;2-(chloromethoxy)ethyl-trimethylsilane;5-(6-fluoro-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)piperidin-2-one;5-(6-fluoro-3-pyridinyl)-1-(2-trimethylsilylethoxymethyl)pyridin-2-one;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 158181758
4-bromo-N-(4-propyl-2-pyridinyl)benzamide;N-(4-propyl-2-pyridinyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 158190314

Frequently Asked Questions

What is the IUPAC name of 5-bromopyridine-3-carbaldehyde;(E)-3-(5-bromo-3-pyridinyl)-1-(4-fluorophenyl)prop-2-en-1-one;1-(4-fluorophenyl)ethanone;N-[4-[5-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]-3-pyridinyl]-2-pyridinyl]acetamide;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide?
The IUPAC name of 5-bromopyridine-3-carbaldehyde;(E)-3-(5-bromo-3-pyridinyl)-1-(4-fluorophenyl)prop-2-en-1-one;1-(4-fluorophenyl)ethanone;N-[4-[5-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]-3-pyridinyl]-2-pyridinyl]acetamide;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide (CID 158618211) is 5-bromopyridine-3-carbaldehyde;(E)-3-(5-bromo-3-pyridinyl)-1-(4-fluorophenyl)prop-2-en-1-one;1-(4-fluorophenyl)ethanone;N-[4-[5-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]-3-pyridinyl]-2-pyridinyl]acetamide;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide.
What is the SMILES notation for 5-bromopyridine-3-carbaldehyde;(E)-3-(5-bromo-3-pyridinyl)-1-(4-fluorophenyl)prop-2-en-1-one;1-(4-fluorophenyl)ethanone;N-[4-[5-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]-3-pyridinyl]-2-pyridinyl]acetamide;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide?
The canonical SMILES for 5-bromopyridine-3-carbaldehyde;(E)-3-(5-bromo-3-pyridinyl)-1-(4-fluorophenyl)prop-2-en-1-one;1-(4-fluorophenyl)ethanone;N-[4-[5-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]-3-pyridinyl]-2-pyridinyl]acetamide;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide is CC(=O)Nc1cc(-c2cncc(/C=C/C(=O)c3ccc(F)cc3)c2)ccn1.CC(=O)Nc1cc(B2OC(C)(C)C(C)(C)O2)ccn1.CC(=O)c1ccc(F)cc1.O=C(/C=C/c1cncc(Br)c1)c1ccc(F)cc1.O=Cc1cncc(Br)c1.
What is the InChIKey of 5-bromopyridine-3-carbaldehyde;(E)-3-(5-bromo-3-pyridinyl)-1-(4-fluorophenyl)prop-2-en-1-one;1-(4-fluorophenyl)ethanone;N-[4-[5-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]-3-pyridinyl]-2-pyridinyl]acetamide;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide?
The InChIKey is HXQSWWBBUPKEAZ-GIVQYCBHSA-N. The full InChI is InChI=1S/C21H16FN3O2.C14H9BrFNO.C13H19BN2O3.C8H7FO.C6H4BrNO/c1-14(26)25-21-11-17(8-9-24-21)18-10-15(12-23-13-18)2-7-20(27)16-3-5-19(22)6-4-16;15-12-7-10(8-17-9-12)1-6-14(18)11-2-4-13(16)5-3-11;1-9(17)16-11-8-10(6-7-15-11)14-18-12(2,3)13(4,5)19-14;1-6(10)7-2-4-8(9)5-3-7;7-6-1-5(4-9)2-8-3-6/h2-13H,1H3,(H,24,25,26);1-9H;6-8H,1-5H3,(H,15,16,17);2-5H,1H3;1-4H/b7-2+;6-1+;;;.
What are the key properties of 5-bromopyridine-3-carbaldehyde;(E)-3-(5-bromo-3-pyridinyl)-1-(4-fluorophenyl)prop-2-en-1-one;1-(4-fluorophenyl)ethanone;N-[4-[5-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]-3-pyridinyl]-2-pyridinyl]acetamide;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide?
5-bromopyridine-3-carbaldehyde;(E)-3-(5-bromo-3-pyridinyl)-1-(4-fluorophenyl)prop-2-en-1-one;1-(4-fluorophenyl)ethanone;N-[4-[5-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]-3-pyridinyl]-2-pyridinyl]acetamide;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide has a molecular weight of 1253.78 g/mol, XLogP of 13.04, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromopyridine-3-carbaldehyde;(E)-3-(5-bromo-3-pyridinyl)-1-(4-fluorophenyl)prop-2-en-1-one;1-(4-fluorophenyl)ethanone;N-[4-[5-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]-3-pyridinyl]-2-pyridinyl]acetamide;N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide is sourced from PubChem (CID 158618211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).