bis(N-ethoxy-5-(3-propan-2-ylphenyl)pyridine-2-carboxamide);methyl 5-bromopyridine-2-carboxylate;methyl 5-(3-propan-2-ylphenyl)pyridine-2-carboxylate;(3-propan-2-ylphenyl)boronic acid;5-(3-propan-2-ylphenyl)pyridine-2-carboxylic acid

C81H91BBrN7O12 — CID 159823669

IUPACbis(N-ethoxy-5-(3-propan-2-ylphenyl)pyridine-2-carboxamide);methyl 5-bromopyridine-2-carboxylate;methyl 5-(3-propan-2-ylphenyl)pyridine-2-carboxylate;(3-propan-2-ylphenyl)boronic acid;5-(3-propan-2-ylphenyl)pyridine-2-carboxylic acid
SMILESCC(C)c1cccc(-c2ccc(C(=O)O)nc2)c1.CC(C)c1cccc(B(O)O)c1.CCONC(=O)c1ccc(-c2cccc(C(C)C)c2)cn1.CCONC(=O)c1ccc(-c2cccc(C(C)C)c2)cn1.COC(=O)c1ccc(-c2cccc(C(C)C)c2)cn1.COC(=O)c1ccc(Br)cn1
InChIInChI=1S/2C17H20N2O2.C16H17NO2.C15H15NO2.C9H13BO2.C7H6BrNO2/c2*1-4-21-19-17(20)16-9-8-15(11-18-16)14-7-5-6-13(10-14)12(2)3;1-11(2)12-5-4-6-13(9-12)14-7-8-15(17-10-14)16(18)19-3;1-10(2)11-4-3-5-12(8-11)13-6-7-14(15(17)18)16-9-13;1-7(2)8-4-3-5-9(6-8)10(11)12;1-11-7(10)6-3-2-5(8)4-9-6/h2*5-12H,4H2,1-3H3,(H,19,20);4-11H,1-3H3;3-10H,1-2H3,(H,17,18);3-7,11-12H,1-2H3;2-4H,1H3
InChIKeyNMOBYOLGMJLAIZ-UHFFFAOYSA-N
MW1445.37 g/mol
LogP16.46
Rot. Bonds19

About bis(N-ethoxy-5-(3-propan-2-ylphenyl)pyridine-2-carboxamide);methyl 5-bromopyridine-2-carboxylate;methyl 5-(3-propan-2-ylphenyl)pyridine-2-carboxylate;(3-propan-2-ylphenyl)boronic acid;5-(3-propan-2-ylphenyl)pyridine-2-carboxylic acid

bis(N-ethoxy-5-(3-propan-2-ylphenyl)pyridine-2-carboxamide);methyl 5-bromopyridine-2-carboxylate;methyl 5-(3-propan-2-ylphenyl)pyridine-2-carboxylate;(3-propan-2-ylphenyl)boronic acid;5-(3-propan-2-ylphenyl)pyridine-2-carboxylic acid (PubChem CID 159823669) has the molecular formula C81H91BBrN7O12 and a molecular weight of 1445.37 g/mol. Its IUPAC name is bis(N-ethoxy-5-(3-propan-2-ylphenyl)pyridine-2-carboxamide);methyl 5-bromopyridine-2-carboxylate;methyl 5-(3-propan-2-ylphenyl)pyridine-2-carboxylate;(3-propan-2-ylphenyl)boronic acid;5-(3-propan-2-ylphenyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Namebis(N-ethoxy-5-(3-propan-2-ylphenyl)pyridine-2-carboxamide);methyl 5-bromopyridine-2-carboxylate;methyl 5-(3-propan-2-ylphenyl)pyridine-2-carboxylate;(3-propan-2-ylphenyl)boronic acid;5-(3-propan-2-ylphenyl)pyridine-2-carboxylic acid
PubChem CID159823669
Molecular FormulaC81H91BBrN7O12
Molecular Weight1445.37 g/mol
Exact Mass1443.60
IUPAC Namebis(N-ethoxy-5-(3-propan-2-ylphenyl)pyridine-2-carboxamide);methyl 5-bromopyridine-2-carboxylate;methyl 5-(3-propan-2-ylphenyl)pyridine-2-carboxylate;(3-propan-2-ylphenyl)boronic acid;5-(3-propan-2-ylphenyl)pyridine-2-carboxylic acid
SMILESCC(C)c1cccc(-c2ccc(C(=O)O)nc2)c1.CC(C)c1cccc(B(O)O)c1.CCONC(=O)c1ccc(-c2cccc(C(C)C)c2)cn1.CCONC(=O)c1ccc(-c2cccc(C(C)C)c2)cn1.COC(=O)c1ccc(-c2cccc(C(C)C)c2)cn1.COC(=O)c1ccc(Br)cn1
InChIInChI=1S/2C17H20N2O2.C16H17NO2.C15H15NO2.C9H13BO2.C7H6BrNO2/c2*1-4-21-19-17(20)16-9-8-15(11-18-16)14-7-5-6-13(10-14)12(2)3;1-11(2)12-5-4-6-13(9-12)14-7-8-15(17-10-14)16(18)19-3;1-10(2)11-4-3-5-12(8-11)13-6-7-14(15(17)18)16-9-13;1-7(2)8-4-3-5-9(6-8)10(11)12;1-11-7(10)6-3-2-5(8)4-9-6/h2*5-12H,4H2,1-3H3,(H,19,20);4-11H,1-3H3;3-10H,1-2H3,(H,17,18);3-7,11-12H,1-2H3;2-4H,1H3
InChIKeyNMOBYOLGMJLAIZ-UHFFFAOYSA-N
XLogP16.46
TPSA271.47 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001445.37
LogP ≤ 516.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze bis(N-ethoxy-5-(3-propan-2-ylphenyl)pyridine-2-carboxamide);methyl 5-bromopyridine-2-carboxylate;methyl 5-(3-propan-2-ylphenyl)pyridine-2-carboxylate;(3-propan-2-ylphenyl)boronic acid;5-(3-propan-2-ylphenyl)pyridine-2-carboxylic acid with MolForge

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Related Compounds

(1-amino-2-methyl-1-oxopropan-2-yl)azanium;4-bromo-2-methylpyridine;tert-butyl N-(1-amino-1-oxopropan-2-yl)carbamate;1-hydroxy-2-methyl-4-[4-(trifluoromethyl)phenyl]pyridin-1-ium;2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;2-methyl-4-[4-(trifluoromethyl)phenyl]pyridine;2-methyl-2-[[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methylamino]propanamide;[4-(trifluoromethyl)phenyl]boronic acid;4-[4-(trifluoromethyl)phenyl]pyridine-2-carbaldehyde;[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methanol;chloride
CID 160002441
3-bromopyridine-2-carboxylic acid;tert-butyl 4-[2-(hydroxymethyl)-3-pyridinyl]piperidine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;methyl 3-bromopyridine-2-carboxylate;methyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyridine-2-carboxylate;methyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-2-carboxylate
CID 157281641
2,4-Dimethyl-3-[2-(3-methyl-6-phenyl-2-pyridinyl)-2-oxoethyl]benzoic acid;methyl 2,4-dimethyl-3-[2-(3-methyl-6-phenyl-2-pyridinyl)-2-oxoethyl]benzoate;3-methyl-1-oxidopyridin-1-ium-2-carbonitrile;3-methyl-6-phenylpyridine-2-carbonitrile;3-methyl-6-phenylpyridine-2-carboxylic acid;3-methylpyridine-2-carbonitrile
CID 157482492
bis(N-benzyl-N-hydroxy-5-(3-methylphenyl)pyridine-2-carboxamide);5-(3-methylphenyl)pyridine-2-carboxylic acid
CID 157498124
4-bromobenzaldehyde;N-[(4-bromophenyl)methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide;N-[(4-bromophenyl)methyl]-5-pentyl-N-piperidin-4-ylpyridine-2-carboxamide;tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[(4-bromophenyl)methylamino]piperidine-1-carboxylate;tert-butyl 4-[(4-bromophenyl)methyl-(5-pentylpyridine-2-carbonyl)amino]piperidine-1-carboxylate;N-[1-(3-methylbutyl)piperidin-4-yl]-N-[[4-(3-methylphenyl)phenyl]methyl]-5-pentylpyridine-2-carboxamide;N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentyl-N-[[4-(4-pyridin-4-ylpiperidin-1-yl)phenyl]methyl]pyridine-2-carboxamide;(3-methylphenyl)boronic acid;5-pentylpyridine-2-carboxylic acid;1-pyridin-4-ylpiperazine
CID 157680278
5-[3-[3,5-Bis(3-pyridin-3-ylphenyl)phenyl]phenyl]-2-butan-2-ylpyridine;5-[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]-2-(1,3-dioxolan-2-yl)pyridine;5-[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]-2-ethenylpyridine;5-bromo-2-(1,3-dioxolan-2-yl)pyridine;3-[3-[3-(3-bromophenyl)-5-(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine;5-bromopyridine-2-carbaldehyde;[6-(1,3-dioxolan-2-yl)-3-pyridinyl]boronic acid
CID 158416669
2-hydroxy-1-[5-[(2S)-2-phenylpropyl]-2-pyridinyl]ethanone;methyl 5-bromopyridine-2-carboxylate;methyl 5-[(2S)-2-phenylpropyl]pyridine-2-carboxylate;(1R)-1-phenylethanamine
CID 158420272
2-hydroxy-1-[5-[(2R)-2-phenylpropyl]-2-pyridinyl]ethanone;methyl 5-bromopyridine-2-carboxylate;methyl 5-[(2R)-2-phenylpropyl]pyridine-2-carboxylate;(1S)-1-phenylethanamine
CID 158420274
bis(N-benzyl-4-[benzyl(methyl)amino]-N-hydroxypyridine-2-carboxamide);4-[benzyl(methyl)amino]pyridine-2-carboxylic acid;methyl 4-[benzyl(methyl)amino]pyridine-2-carboxylate;methyl 4-bromopyridine-2-carboxylate
CID 158490187
3-bromobenzaldehyde;N-ethoxy-5-[3-[[methyl(3-phenylpropyl)amino]methyl]phenyl]pyridine-2-carboxamide;ethyl 5-[3-[[methyl(3-phenylpropyl)amino]methyl]phenyl]pyridine-2-carboxylate;formaldehyde;5-(3-formylphenyl)pyridine-2-carbonitrile;5-[3-[[methyl(3-phenylpropyl)amino]methyl]phenyl]pyridine-2-carbonitrile;3-phenylpropan-1-amine;5-[3-[(3-phenylpropylamino)methyl]phenyl]pyridine-2-carbonitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile;hydrochloride
CID 158515977
acetaldehyde;3-bromobenzaldehyde;bis(N-ethoxy-5-[3-[[methyl(3-phenylpropyl)amino]methyl]phenyl]pyridine-2-carboxamide);ethyl 5-[3-[[methyl(3-phenylpropyl)amino]methyl]phenyl]pyridine-2-carboxylate;5-(3-formylphenyl)pyridine-2-carbonitrile;5-[3-[[methyl(3-phenylpropyl)amino]methyl]phenyl]pyridine-2-carbonitrile;3-phenylpropan-1-amine;5-[3-[(3-phenylpropylamino)methyl]phenyl]pyridine-2-carbonitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carbonitrile;dihydrochloride
CID 158563803
3-Bromopyridine-2-carboxylic acid;3-cyclopropylpyridine-2-carboxylic acid;methyl 3-bromopyridine-2-carboxylate;methyl 3-cyclopropylpyridine-2-carboxylate;methyl 3-ethenylpyridine-2-carboxylate
CID 158858402

Frequently Asked Questions

What is the IUPAC name of bis(N-ethoxy-5-(3-propan-2-ylphenyl)pyridine-2-carboxamide);methyl 5-bromopyridine-2-carboxylate;methyl 5-(3-propan-2-ylphenyl)pyridine-2-carboxylate;(3-propan-2-ylphenyl)boronic acid;5-(3-propan-2-ylphenyl)pyridine-2-carboxylic acid?
The IUPAC name of bis(N-ethoxy-5-(3-propan-2-ylphenyl)pyridine-2-carboxamide);methyl 5-bromopyridine-2-carboxylate;methyl 5-(3-propan-2-ylphenyl)pyridine-2-carboxylate;(3-propan-2-ylphenyl)boronic acid;5-(3-propan-2-ylphenyl)pyridine-2-carboxylic acid (CID 159823669) is bis(N-ethoxy-5-(3-propan-2-ylphenyl)pyridine-2-carboxamide);methyl 5-bromopyridine-2-carboxylate;methyl 5-(3-propan-2-ylphenyl)pyridine-2-carboxylate;(3-propan-2-ylphenyl)boronic acid;5-(3-propan-2-ylphenyl)pyridine-2-carboxylic acid.
What is the SMILES notation for bis(N-ethoxy-5-(3-propan-2-ylphenyl)pyridine-2-carboxamide);methyl 5-bromopyridine-2-carboxylate;methyl 5-(3-propan-2-ylphenyl)pyridine-2-carboxylate;(3-propan-2-ylphenyl)boronic acid;5-(3-propan-2-ylphenyl)pyridine-2-carboxylic acid?
The canonical SMILES for bis(N-ethoxy-5-(3-propan-2-ylphenyl)pyridine-2-carboxamide);methyl 5-bromopyridine-2-carboxylate;methyl 5-(3-propan-2-ylphenyl)pyridine-2-carboxylate;(3-propan-2-ylphenyl)boronic acid;5-(3-propan-2-ylphenyl)pyridine-2-carboxylic acid is CC(C)c1cccc(-c2ccc(C(=O)O)nc2)c1.CC(C)c1cccc(B(O)O)c1.CCONC(=O)c1ccc(-c2cccc(C(C)C)c2)cn1.CCONC(=O)c1ccc(-c2cccc(C(C)C)c2)cn1.COC(=O)c1ccc(-c2cccc(C(C)C)c2)cn1.COC(=O)c1ccc(Br)cn1.
What is the InChIKey of bis(N-ethoxy-5-(3-propan-2-ylphenyl)pyridine-2-carboxamide);methyl 5-bromopyridine-2-carboxylate;methyl 5-(3-propan-2-ylphenyl)pyridine-2-carboxylate;(3-propan-2-ylphenyl)boronic acid;5-(3-propan-2-ylphenyl)pyridine-2-carboxylic acid?
The InChIKey is NMOBYOLGMJLAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H20N2O2.C16H17NO2.C15H15NO2.C9H13BO2.C7H6BrNO2/c2*1-4-21-19-17(20)16-9-8-15(11-18-16)14-7-5-6-13(10-14)12(2)3;1-11(2)12-5-4-6-13(9-12)14-7-8-15(17-10-14)16(18)19-3;1-10(2)11-4-3-5-12(8-11)13-6-7-14(15(17)18)16-9-13;1-7(2)8-4-3-5-9(6-8)10(11)12;1-11-7(10)6-3-2-5(8)4-9-6/h2*5-12H,4H2,1-3H3,(H,19,20);4-11H,1-3H3;3-10H,1-2H3,(H,17,18);3-7,11-12H,1-2H3;2-4H,1H3.
What are the key properties of bis(N-ethoxy-5-(3-propan-2-ylphenyl)pyridine-2-carboxamide);methyl 5-bromopyridine-2-carboxylate;methyl 5-(3-propan-2-ylphenyl)pyridine-2-carboxylate;(3-propan-2-ylphenyl)boronic acid;5-(3-propan-2-ylphenyl)pyridine-2-carboxylic acid?
bis(N-ethoxy-5-(3-propan-2-ylphenyl)pyridine-2-carboxamide);methyl 5-bromopyridine-2-carboxylate;methyl 5-(3-propan-2-ylphenyl)pyridine-2-carboxylate;(3-propan-2-ylphenyl)boronic acid;5-(3-propan-2-ylphenyl)pyridine-2-carboxylic acid has a molecular weight of 1445.37 g/mol, XLogP of 16.46, 19 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-ethoxy-5-(3-propan-2-ylphenyl)pyridine-2-carboxamide);methyl 5-bromopyridine-2-carboxylate;methyl 5-(3-propan-2-ylphenyl)pyridine-2-carboxylate;(3-propan-2-ylphenyl)boronic acid;5-(3-propan-2-ylphenyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 159823669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).