sodium;5-bromopyridin-3-amine;N-(5-bromo-3-pyridinyl)-3-methylbenzamide;ethyl prop-2-enoate;ethyl (E)-3-[5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]prop-2-enoate;hydroxyazanide;3-methylbenzoic acid;(E)-3-[5-[(3-methylbenzoyl)amino]-3-pyridinyl]prop-2-enoic acid

C65H63Br2F3N9NaO12 — CID 160604637

IUPACsodium;5-bromopyridin-3-amine;N-(5-bromo-3-pyridinyl)-3-methylbenzamide;ethyl prop-2-enoate;ethyl (E)-3-[5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]prop-2-enoate;hydroxyazanide;3-methylbenzoic acid;(E)-3-[5-[(3-methylbenzoyl)amino]-3-pyridinyl]prop-2-enoic acid
SMILESC=CC(=O)OCC.CCOC(=O)/C=C/c1cncc(NC(=O)c2cccc(C(F)(F)F)c2)c1.Cc1cccc(C(=O)Nc2cncc(/C=C/C(=O)O)c2)c1.Cc1cccc(C(=O)Nc2cncc(Br)c2)c1.Cc1cccc(C(=O)O)c1.Nc1cncc(Br)c1.[NH-]O.[Na+]
InChIInChI=1S/C18H15F3N2O3.C16H14N2O3.C13H11BrN2O.C8H8O2.C5H5BrN2.C5H8O2.H2NO.Na/c1-2-26-16(24)7-6-12-8-15(11-22-10-12)23-17(25)13-4-3-5-14(9-13)18(19,20)21;1-11-3-2-4-13(7-11)16(21)18-14-8-12(9-17-10-14)5-6-15(19)20;1-9-3-2-4-10(5-9)13(17)16-12-6-11(14)7-15-8-12;1-6-3-2-4-7(5-6)8(9)10;6-4-1-5(7)3-8-2-4;1-3-5(6)7-4-2;1-2;/h3-11H,2H2,1H3,(H,23,25);2-10H,1H3,(H,18,21)(H,19,20);2-8H,1H3,(H,16,17);2-5H,1H3,(H,9,10);1-3H,7H2;3H,1,4H2,2H3;1-2H;/q;;;;;;-1;+1/b7-6+;6-5+;;;;;;
InChIKeyRESHYRZHIMQCSH-IEYAOASRSA-N
MW1402.06 g/mol
LogP11.36
Rot. Bonds14

About sodium;5-bromopyridin-3-amine;N-(5-bromo-3-pyridinyl)-3-methylbenzamide;ethyl prop-2-enoate;ethyl (E)-3-[5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]prop-2-enoate;hydroxyazanide;3-methylbenzoic acid;(E)-3-[5-[(3-methylbenzoyl)amino]-3-pyridinyl]prop-2-enoic acid

sodium;5-bromopyridin-3-amine;N-(5-bromo-3-pyridinyl)-3-methylbenzamide;ethyl prop-2-enoate;ethyl (E)-3-[5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]prop-2-enoate;hydroxyazanide;3-methylbenzoic acid;(E)-3-[5-[(3-methylbenzoyl)amino]-3-pyridinyl]prop-2-enoic acid (PubChem CID 160604637) has the molecular formula C65H63Br2F3N9NaO12 and a molecular weight of 1402.06 g/mol. Its IUPAC name is sodium;5-bromopyridin-3-amine;N-(5-bromo-3-pyridinyl)-3-methylbenzamide;ethyl prop-2-enoate;ethyl (E)-3-[5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]prop-2-enoate;hydroxyazanide;3-methylbenzoic acid;(E)-3-[5-[(3-methylbenzoyl)amino]-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Namesodium;5-bromopyridin-3-amine;N-(5-bromo-3-pyridinyl)-3-methylbenzamide;ethyl prop-2-enoate;ethyl (E)-3-[5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]prop-2-enoate;hydroxyazanide;3-methylbenzoic acid;(E)-3-[5-[(3-methylbenzoyl)amino]-3-pyridinyl]prop-2-enoic acid
PubChem CID160604637
Molecular FormulaC65H63Br2F3N9NaO12
Molecular Weight1402.06 g/mol
Exact Mass1399.28
IUPAC Namesodium;5-bromopyridin-3-amine;N-(5-bromo-3-pyridinyl)-3-methylbenzamide;ethyl prop-2-enoate;ethyl (E)-3-[5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]prop-2-enoate;hydroxyazanide;3-methylbenzoic acid;(E)-3-[5-[(3-methylbenzoyl)amino]-3-pyridinyl]prop-2-enoic acid
SMILESC=CC(=O)OCC.CCOC(=O)/C=C/c1cncc(NC(=O)c2cccc(C(F)(F)F)c2)c1.Cc1cccc(C(=O)Nc2cncc(/C=C/C(=O)O)c2)c1.Cc1cccc(C(=O)Nc2cncc(Br)c2)c1.Cc1cccc(C(=O)O)c1.Nc1cncc(Br)c1.[NH-]O.[Na+]
InChIInChI=1S/C18H15F3N2O3.C16H14N2O3.C13H11BrN2O.C8H8O2.C5H5BrN2.C5H8O2.H2NO.Na/c1-2-26-16(24)7-6-12-8-15(11-22-10-12)23-17(25)13-4-3-5-14(9-13)18(19,20)21;1-11-3-2-4-13(7-11)16(21)18-14-8-12(9-17-10-14)5-6-15(19)20;1-9-3-2-4-10(5-9)13(17)16-12-6-11(14)7-15-8-12;1-6-3-2-4-7(5-6)8(9)10;6-4-1-5(7)3-8-2-4;1-3-5(6)7-4-2;1-2;/h3-11H,2H2,1H3,(H,23,25);2-10H,1H3,(H,18,21)(H,19,20);2-8H,1H3,(H,16,17);2-5H,1H3,(H,9,10);1-3H,7H2;3H,1,4H2,2H3;1-2H;/q;;;;;;-1;+1/b7-6+;6-5+;;;;;;
InChIKeyRESHYRZHIMQCSH-IEYAOASRSA-N
XLogP11.36
TPSA336.11 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms92
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001402.06
LogP ≤ 511.36
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze sodium;5-bromopyridin-3-amine;N-(5-bromo-3-pyridinyl)-3-methylbenzamide;ethyl prop-2-enoate;ethyl (E)-3-[5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]prop-2-enoate;hydroxyazanide;3-methylbenzoic acid;(E)-3-[5-[(3-methylbenzoyl)amino]-3-pyridinyl]prop-2-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

acetic acid;dimethyl 5-bromobenzene-1,3-dicarboxylate;dimethyl 5-[(E)-2-pyridin-4-ylethenyl]benzene-1,3-dicarboxylate;4-ethenylpyridine;palladium;5-[(E)-2-pyridin-4-ylethenyl]benzene-1,3-dicarboxylic acid;5-[(E)-2-pyridin-4-ylethenyl]-1-N,3-N-bis[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide;3-(trifluoromethyl)aniline
CID 159003661
sodium;ethyl 5-aminopyridine-3-carboxylate;bis(ethyl 5-[[(E)-3-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]prop-2-enoyl]amino]pyridine-3-carboxylate);(E)-3-[3-[(3-methylbenzoyl)amino]phenyl]prop-2-enoic acid;5-[[(E)-3-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]prop-2-enoyl]amino]pyridine-3-carboxylic acid;hydroxide
CID 159404171
5-bromo-N-(3-methylphenyl)pyridine-3-carboxamide;5-bromopyridine-3-carboxylic acid;ethyl prop-2-enoate;ethyl (E)-3-[5-[[3-(trifluoromethyl)phenyl]carbamoyl]-3-pyridinyl]prop-2-enoate;3-methylaniline;(E)-3-[5-[[3-(trifluoromethyl)phenyl]carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 159860628
N-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-3-pyridinyl]-3-(trifluoromethyl)benzamide;methyl (E)-3-(3-bromo-4-pyridinyl)prop-2-enoate;methyl (E)-3-[3-[[3-(trifluoromethyl)benzoyl]amino]-4-pyridinyl]prop-2-enoate
CID 162155880
3-bromo-5-methylpyridine;ethane;2-ethylbenzoic acid;2-ethyl-N-(5-methyl-3-pyridinyl)benzamide;5-methylpyridin-3-amine
CID 160305575
benzyl N-(5-bromo-3-pyridinyl)carbamate;benzyl N-(5-prop-1-en-2-yl-3-pyridinyl)carbamate;5-bromopyridine-3-carboxylic acid;5-propan-2-ylpyridin-3-amine
CID 162128259
N-(2-aminophenyl)-8-oxo-8-(4-pyridin-3-ylphenyl)octanamide;benzene-1,2-diamine;3-bromopyridine;ethyl 8-(4-bromophenyl)-8-oxooctanoate;ethyl 8-oxo-8-(4-pyridin-3-ylphenyl)octanoate;8-oxo-8-(4-pyridin-3-ylphenyl)octanoic acid
CID 162248340
sodium;2-bromo-5-methylpyridine;ethane;(3-methoxycarbonylphenyl)boronic acid;N-methyl-3-(5-methyl-2-pyridinyl)benzamide;methyl 3-(5-methyl-2-pyridinyl)benzoate;3-(5-methyl-2-pyridinyl)benzoic acid;hydroxide
CID 164950295

Frequently Asked Questions

What is the IUPAC name of sodium;5-bromopyridin-3-amine;N-(5-bromo-3-pyridinyl)-3-methylbenzamide;ethyl prop-2-enoate;ethyl (E)-3-[5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]prop-2-enoate;hydroxyazanide;3-methylbenzoic acid;(E)-3-[5-[(3-methylbenzoyl)amino]-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of sodium;5-bromopyridin-3-amine;N-(5-bromo-3-pyridinyl)-3-methylbenzamide;ethyl prop-2-enoate;ethyl (E)-3-[5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]prop-2-enoate;hydroxyazanide;3-methylbenzoic acid;(E)-3-[5-[(3-methylbenzoyl)amino]-3-pyridinyl]prop-2-enoic acid (CID 160604637) is sodium;5-bromopyridin-3-amine;N-(5-bromo-3-pyridinyl)-3-methylbenzamide;ethyl prop-2-enoate;ethyl (E)-3-[5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]prop-2-enoate;hydroxyazanide;3-methylbenzoic acid;(E)-3-[5-[(3-methylbenzoyl)amino]-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for sodium;5-bromopyridin-3-amine;N-(5-bromo-3-pyridinyl)-3-methylbenzamide;ethyl prop-2-enoate;ethyl (E)-3-[5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]prop-2-enoate;hydroxyazanide;3-methylbenzoic acid;(E)-3-[5-[(3-methylbenzoyl)amino]-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for sodium;5-bromopyridin-3-amine;N-(5-bromo-3-pyridinyl)-3-methylbenzamide;ethyl prop-2-enoate;ethyl (E)-3-[5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]prop-2-enoate;hydroxyazanide;3-methylbenzoic acid;(E)-3-[5-[(3-methylbenzoyl)amino]-3-pyridinyl]prop-2-enoic acid is C=CC(=O)OCC.CCOC(=O)/C=C/c1cncc(NC(=O)c2cccc(C(F)(F)F)c2)c1.Cc1cccc(C(=O)Nc2cncc(/C=C/C(=O)O)c2)c1.Cc1cccc(C(=O)Nc2cncc(Br)c2)c1.Cc1cccc(C(=O)O)c1.Nc1cncc(Br)c1.[NH-]O.[Na+].
What is the InChIKey of sodium;5-bromopyridin-3-amine;N-(5-bromo-3-pyridinyl)-3-methylbenzamide;ethyl prop-2-enoate;ethyl (E)-3-[5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]prop-2-enoate;hydroxyazanide;3-methylbenzoic acid;(E)-3-[5-[(3-methylbenzoyl)amino]-3-pyridinyl]prop-2-enoic acid?
The InChIKey is RESHYRZHIMQCSH-IEYAOASRSA-N. The full InChI is InChI=1S/C18H15F3N2O3.C16H14N2O3.C13H11BrN2O.C8H8O2.C5H5BrN2.C5H8O2.H2NO.Na/c1-2-26-16(24)7-6-12-8-15(11-22-10-12)23-17(25)13-4-3-5-14(9-13)18(19,20)21;1-11-3-2-4-13(7-11)16(21)18-14-8-12(9-17-10-14)5-6-15(19)20;1-9-3-2-4-10(5-9)13(17)16-12-6-11(14)7-15-8-12;1-6-3-2-4-7(5-6)8(9)10;6-4-1-5(7)3-8-2-4;1-3-5(6)7-4-2;1-2;/h3-11H,2H2,1H3,(H,23,25);2-10H,1H3,(H,18,21)(H,19,20);2-8H,1H3,(H,16,17);2-5H,1H3,(H,9,10);1-3H,7H2;3H,1,4H2,2H3;1-2H;/q;;;;;;-1;+1/b7-6+;6-5+;;;;;;.
What are the key properties of sodium;5-bromopyridin-3-amine;N-(5-bromo-3-pyridinyl)-3-methylbenzamide;ethyl prop-2-enoate;ethyl (E)-3-[5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]prop-2-enoate;hydroxyazanide;3-methylbenzoic acid;(E)-3-[5-[(3-methylbenzoyl)amino]-3-pyridinyl]prop-2-enoic acid?
sodium;5-bromopyridin-3-amine;N-(5-bromo-3-pyridinyl)-3-methylbenzamide;ethyl prop-2-enoate;ethyl (E)-3-[5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]prop-2-enoate;hydroxyazanide;3-methylbenzoic acid;(E)-3-[5-[(3-methylbenzoyl)amino]-3-pyridinyl]prop-2-enoic acid has a molecular weight of 1402.06 g/mol, XLogP of 11.36, 14 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;5-bromopyridin-3-amine;N-(5-bromo-3-pyridinyl)-3-methylbenzamide;ethyl prop-2-enoate;ethyl (E)-3-[5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]prop-2-enoate;hydroxyazanide;3-methylbenzoic acid;(E)-3-[5-[(3-methylbenzoyl)amino]-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 160604637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).