5-bromo-N-[(2-methylpropan-2-yl)oxy]-N-(2-phenylethyl)pyridine-2-carboxamide;5-bromopyridine-2-carboxylic acid;bis(N-hydroxy-N-(2-phenylethyl)-5-(3-propan-2-ylphenyl)pyridine-2-carboxamide);N-[(2-methylpropan-2-yl)oxy]-N-(2-phenylethyl)-5-(3-propan-2-ylphenyl)pyridine-2-carboxamide;(3-propan-2-ylphenyl)boronic acid

C106H118BBr2N9O12 — CID 162039238

IUPAC5-bromo-N-[(2-methylpropan-2-yl)oxy]-N-(2-phenylethyl)pyridine-2-carboxamide;5-bromopyridine-2-carboxylic acid;bis(N-hydroxy-N-(2-phenylethyl)-5-(3-propan-2-ylphenyl)pyridine-2-carboxamide);N-[(2-methylpropan-2-yl)oxy]-N-(2-phenylethyl)-5-(3-propan-2-ylphenyl)pyridine-2-carboxamide;(3-propan-2-ylphenyl)boronic acid
SMILESCC(C)(C)ON(CCc1ccccc1)C(=O)c1ccc(Br)cn1.CC(C)c1cccc(-c2ccc(C(=O)N(CCc3ccccc3)OC(C)(C)C)nc2)c1.CC(C)c1cccc(-c2ccc(C(=O)N(O)CCc3ccccc3)nc2)c1.CC(C)c1cccc(-c2ccc(C(=O)N(O)CCc3ccccc3)nc2)c1.CC(C)c1cccc(B(O)O)c1.O=C(O)c1ccc(Br)cn1
InChIInChI=1S/C27H32N2O2.2C23H24N2O2.C18H21BrN2O2.C9H13BO2.C6H4BrNO2/c1-20(2)22-12-9-13-23(18-22)24-14-15-25(28-19-24)26(30)29(31-27(3,4)5)17-16-21-10-7-6-8-11-21;2*1-17(2)19-9-6-10-20(15-19)21-11-12-22(24-16-21)23(26)25(27)14-13-18-7-4-3-5-8-18;1-18(2,3)23-21(12-11-14-7-5-4-6-8-14)17(22)16-10-9-15(19)13-20-16;1-7(2)8-4-3-5-9(6-8)10(11)12;7-4-1-2-5(6(9)10)8-3-4/h6-15,18-20H,16-17H2,1-5H3;2*3-12,15-17,27H,13-14H2,1-2H3;4-10,13H,11-12H2,1-3H3;3-7,11-12H,1-2H3;1-3H,(H,9,10)
InChIKeyYXAYCQXHAPFBSY-UHFFFAOYSA-N
MW1880.78 g/mol
LogP22.47
Rot. Bonds27

About 5-bromo-N-[(2-methylpropan-2-yl)oxy]-N-(2-phenylethyl)pyridine-2-carboxamide;5-bromopyridine-2-carboxylic acid;bis(N-hydroxy-N-(2-phenylethyl)-5-(3-propan-2-ylphenyl)pyridine-2-carboxamide);N-[(2-methylpropan-2-yl)oxy]-N-(2-phenylethyl)-5-(3-propan-2-ylphenyl)pyridine-2-carboxamide;(3-propan-2-ylphenyl)boronic acid

5-bromo-N-[(2-methylpropan-2-yl)oxy]-N-(2-phenylethyl)pyridine-2-carboxamide;5-bromopyridine-2-carboxylic acid;bis(N-hydroxy-N-(2-phenylethyl)-5-(3-propan-2-ylphenyl)pyridine-2-carboxamide);N-[(2-methylpropan-2-yl)oxy]-N-(2-phenylethyl)-5-(3-propan-2-ylphenyl)pyridine-2-carboxamide;(3-propan-2-ylphenyl)boronic acid (PubChem CID 162039238) has the molecular formula C106H118BBr2N9O12 and a molecular weight of 1880.78 g/mol. Its IUPAC name is 5-bromo-N-[(2-methylpropan-2-yl)oxy]-N-(2-phenylethyl)pyridine-2-carboxamide;5-bromopyridine-2-carboxylic acid;bis(N-hydroxy-N-(2-phenylethyl)-5-(3-propan-2-ylphenyl)pyridine-2-carboxamide);N-[(2-methylpropan-2-yl)oxy]-N-(2-phenylethyl)-5-(3-propan-2-ylphenyl)pyridine-2-carboxamide;(3-propan-2-ylphenyl)boronic acid.

Molecular Properties

Compound Name5-bromo-N-[(2-methylpropan-2-yl)oxy]-N-(2-phenylethyl)pyridine-2-carboxamide;5-bromopyridine-2-carboxylic acid;bis(N-hydroxy-N-(2-phenylethyl)-5-(3-propan-2-ylphenyl)pyridine-2-carboxamide);N-[(2-methylpropan-2-yl)oxy]-N-(2-phenylethyl)-5-(3-propan-2-ylphenyl)pyridine-2-carboxamide;(3-propan-2-ylphenyl)boronic acid
PubChem CID162039238
Molecular FormulaC106H118BBr2N9O12
Molecular Weight1880.78 g/mol
Exact Mass1877.74
IUPAC Name5-bromo-N-[(2-methylpropan-2-yl)oxy]-N-(2-phenylethyl)pyridine-2-carboxamide;5-bromopyridine-2-carboxylic acid;bis(N-hydroxy-N-(2-phenylethyl)-5-(3-propan-2-ylphenyl)pyridine-2-carboxamide);N-[(2-methylpropan-2-yl)oxy]-N-(2-phenylethyl)-5-(3-propan-2-ylphenyl)pyridine-2-carboxamide;(3-propan-2-ylphenyl)boronic acid
SMILESCC(C)(C)ON(CCc1ccccc1)C(=O)c1ccc(Br)cn1.CC(C)c1cccc(-c2ccc(C(=O)N(CCc3ccccc3)OC(C)(C)C)nc2)c1.CC(C)c1cccc(-c2ccc(C(=O)N(O)CCc3ccccc3)nc2)c1.CC(C)c1cccc(-c2ccc(C(=O)N(O)CCc3ccccc3)nc2)c1.CC(C)c1cccc(B(O)O)c1.O=C(O)c1ccc(Br)cn1
InChIInChI=1S/C27H32N2O2.2C23H24N2O2.C18H21BrN2O2.C9H13BO2.C6H4BrNO2/c1-20(2)22-12-9-13-23(18-22)24-14-15-25(28-19-24)26(30)29(31-27(3,4)5)17-16-21-10-7-6-8-11-21;2*1-17(2)19-9-6-10-20(15-19)21-11-12-22(24-16-21)23(26)25(27)14-13-18-7-4-3-5-8-18;1-18(2,3)23-21(12-11-14-7-5-4-6-8-14)17(22)16-10-9-15(19)13-20-16;1-7(2)8-4-3-5-9(6-8)10(11)12;7-4-1-2-5(6(9)10)8-3-4/h6-15,18-20H,16-17H2,1-5H3;2*3-12,15-17,27H,13-14H2,1-2H3;4-10,13H,11-12H2,1-3H3;3-7,11-12H,1-2H3;1-3H,(H,9,10)
InChIKeyYXAYCQXHAPFBSY-UHFFFAOYSA-N
XLogP22.47
TPSA282.37 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds27
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001880.78
LogP ≤ 522.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(2-methylpropan-2-yl)oxy]-N-(2-phenylethyl)pyridine-2-carboxamide;5-bromopyridine-2-carboxylic acid;bis(N-hydroxy-N-(2-phenylethyl)-5-(3-propan-2-ylphenyl)pyridine-2-carboxamide);N-[(2-methylpropan-2-yl)oxy]-N-(2-phenylethyl)-5-(3-propan-2-ylphenyl)pyridine-2-carboxamide;(3-propan-2-ylphenyl)boronic acid?
The IUPAC name of 5-bromo-N-[(2-methylpropan-2-yl)oxy]-N-(2-phenylethyl)pyridine-2-carboxamide;5-bromopyridine-2-carboxylic acid;bis(N-hydroxy-N-(2-phenylethyl)-5-(3-propan-2-ylphenyl)pyridine-2-carboxamide);N-[(2-methylpropan-2-yl)oxy]-N-(2-phenylethyl)-5-(3-propan-2-ylphenyl)pyridine-2-carboxamide;(3-propan-2-ylphenyl)boronic acid (CID 162039238) is 5-bromo-N-[(2-methylpropan-2-yl)oxy]-N-(2-phenylethyl)pyridine-2-carboxamide;5-bromopyridine-2-carboxylic acid;bis(N-hydroxy-N-(2-phenylethyl)-5-(3-propan-2-ylphenyl)pyridine-2-carboxamide);N-[(2-methylpropan-2-yl)oxy]-N-(2-phenylethyl)-5-(3-propan-2-ylphenyl)pyridine-2-carboxamide;(3-propan-2-ylphenyl)boronic acid.
What is the SMILES notation for 5-bromo-N-[(2-methylpropan-2-yl)oxy]-N-(2-phenylethyl)pyridine-2-carboxamide;5-bromopyridine-2-carboxylic acid;bis(N-hydroxy-N-(2-phenylethyl)-5-(3-propan-2-ylphenyl)pyridine-2-carboxamide);N-[(2-methylpropan-2-yl)oxy]-N-(2-phenylethyl)-5-(3-propan-2-ylphenyl)pyridine-2-carboxamide;(3-propan-2-ylphenyl)boronic acid?
The canonical SMILES for 5-bromo-N-[(2-methylpropan-2-yl)oxy]-N-(2-phenylethyl)pyridine-2-carboxamide;5-bromopyridine-2-carboxylic acid;bis(N-hydroxy-N-(2-phenylethyl)-5-(3-propan-2-ylphenyl)pyridine-2-carboxamide);N-[(2-methylpropan-2-yl)oxy]-N-(2-phenylethyl)-5-(3-propan-2-ylphenyl)pyridine-2-carboxamide;(3-propan-2-ylphenyl)boronic acid is CC(C)(C)ON(CCc1ccccc1)C(=O)c1ccc(Br)cn1.CC(C)c1cccc(-c2ccc(C(=O)N(CCc3ccccc3)OC(C)(C)C)nc2)c1.CC(C)c1cccc(-c2ccc(C(=O)N(O)CCc3ccccc3)nc2)c1.CC(C)c1cccc(-c2ccc(C(=O)N(O)CCc3ccccc3)nc2)c1.CC(C)c1cccc(B(O)O)c1.O=C(O)c1ccc(Br)cn1.
What is the InChIKey of 5-bromo-N-[(2-methylpropan-2-yl)oxy]-N-(2-phenylethyl)pyridine-2-carboxamide;5-bromopyridine-2-carboxylic acid;bis(N-hydroxy-N-(2-phenylethyl)-5-(3-propan-2-ylphenyl)pyridine-2-carboxamide);N-[(2-methylpropan-2-yl)oxy]-N-(2-phenylethyl)-5-(3-propan-2-ylphenyl)pyridine-2-carboxamide;(3-propan-2-ylphenyl)boronic acid?
The InChIKey is YXAYCQXHAPFBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O2.2C23H24N2O2.C18H21BrN2O2.C9H13BO2.C6H4BrNO2/c1-20(2)22-12-9-13-23(18-22)24-14-15-25(28-19-24)26(30)29(31-27(3,4)5)17-16-21-10-7-6-8-11-21;2*1-17(2)19-9-6-10-20(15-19)21-11-12-22(24-16-21)23(26)25(27)14-13-18-7-4-3-5-8-18;1-18(2,3)23-21(12-11-14-7-5-4-6-8-14)17(22)16-10-9-15(19)13-20-16;1-7(2)8-4-3-5-9(6-8)10(11)12;7-4-1-2-5(6(9)10)8-3-4/h6-15,18-20H,16-17H2,1-5H3;2*3-12,15-17,27H,13-14H2,1-2H3;4-10,13H,11-12H2,1-3H3;3-7,11-12H,1-2H3;1-3H,(H,9,10).
What are the key properties of 5-bromo-N-[(2-methylpropan-2-yl)oxy]-N-(2-phenylethyl)pyridine-2-carboxamide;5-bromopyridine-2-carboxylic acid;bis(N-hydroxy-N-(2-phenylethyl)-5-(3-propan-2-ylphenyl)pyridine-2-carboxamide);N-[(2-methylpropan-2-yl)oxy]-N-(2-phenylethyl)-5-(3-propan-2-ylphenyl)pyridine-2-carboxamide;(3-propan-2-ylphenyl)boronic acid?
5-bromo-N-[(2-methylpropan-2-yl)oxy]-N-(2-phenylethyl)pyridine-2-carboxamide;5-bromopyridine-2-carboxylic acid;bis(N-hydroxy-N-(2-phenylethyl)-5-(3-propan-2-ylphenyl)pyridine-2-carboxamide);N-[(2-methylpropan-2-yl)oxy]-N-(2-phenylethyl)-5-(3-propan-2-ylphenyl)pyridine-2-carboxamide;(3-propan-2-ylphenyl)boronic acid has a molecular weight of 1880.78 g/mol, XLogP of 22.47, 27 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(2-methylpropan-2-yl)oxy]-N-(2-phenylethyl)pyridine-2-carboxamide;5-bromopyridine-2-carboxylic acid;bis(N-hydroxy-N-(2-phenylethyl)-5-(3-propan-2-ylphenyl)pyridine-2-carboxamide);N-[(2-methylpropan-2-yl)oxy]-N-(2-phenylethyl)-5-(3-propan-2-ylphenyl)pyridine-2-carboxamide;(3-propan-2-ylphenyl)boronic acid is sourced from PubChem (CID 162039238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).