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4-bromoaniline;N-(4-bromophenyl)-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide;ethane;6-(4-methylpiperazin-1-yl)pyridine-3-carboxylic acid

C42H64Br2N8O3 — CID 158425390

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-bromoaniline;N-(4-bromophenyl)-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide;ethane;6-(4-methylpiperazin-1-yl)pyridine-3-carboxylic acid
SMILESCC.CC.CC.CC.CN1CCN(c2ccc(C(=O)Nc3ccc(Br)cc3)cn2)CC1.CN1CCN(c2ccc(C(=O)O)cn2)CC1.Nc1ccc(Br)cc1
InChIInChI=1S/C17H19BrN4O.C11H15N3O2.C6H6BrN.4C2H6/c1-21-8-10-22(11-9-21)16-7-2-13(12-19-16)17(23)20-15-5-3-14(18)4-6-15;1-13-4-6-14(7-5-13)10-3-2-9(8-12-10)11(15)16;7-5-1-3-6(8)4-2-5;4*1-2/h2-7,12H,8-11H2,1H3,(H,20,23);2-3,8H,4-7H2,1H3,(H,15,16);1-4H,8H2;4*1-2H3
InChIKeyHAZIVZNCYBZQGO-UHFFFAOYSA-N
MW888.84 g/mol
LogP9.52
Rot. Bonds5

About 4-bromoaniline;N-(4-bromophenyl)-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide;ethane;6-(4-methylpiperazin-1-yl)pyridine-3-carboxylic acid

4-bromoaniline;N-(4-bromophenyl)-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide;ethane;6-(4-methylpiperazin-1-yl)pyridine-3-carboxylic acid (PubChem CID 158425390) has the molecular formula C42H64Br2N8O3 and a molecular weight of 888.84 g/mol. Its IUPAC name is 4-bromoaniline;N-(4-bromophenyl)-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide;ethane;6-(4-methylpiperazin-1-yl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-bromoaniline;N-(4-bromophenyl)-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide;ethane;6-(4-methylpiperazin-1-yl)pyridine-3-carboxylic acid
PubChem CID158425390
Molecular FormulaC42H64Br2N8O3
Molecular Weight888.84 g/mol
Exact Mass886.35
IUPAC Name4-bromoaniline;N-(4-bromophenyl)-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide;ethane;6-(4-methylpiperazin-1-yl)pyridine-3-carboxylic acid
SMILESCC.CC.CC.CC.CN1CCN(c2ccc(C(=O)Nc3ccc(Br)cc3)cn2)CC1.CN1CCN(c2ccc(C(=O)O)cn2)CC1.Nc1ccc(Br)cc1
InChIInChI=1S/C17H19BrN4O.C11H15N3O2.C6H6BrN.4C2H6/c1-21-8-10-22(11-9-21)16-7-2-13(12-19-16)17(23)20-15-5-3-14(18)4-6-15;1-13-4-6-14(7-5-13)10-3-2-9(8-12-10)11(15)16;7-5-1-3-6(8)4-2-5;4*1-2/h2-7,12H,8-11H2,1H3,(H,20,23);2-3,8H,4-7H2,1H3,(H,15,16);1-4H,8H2;4*1-2H3
InChIKeyHAZIVZNCYBZQGO-UHFFFAOYSA-N
XLogP9.52
TPSA131.16 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.84
LogP ≤ 59.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromoaniline;N-(4-bromophenyl)-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide;ethane;6-(4-methylpiperazin-1-yl)pyridine-3-carboxylic acid?
The IUPAC name of 4-bromoaniline;N-(4-bromophenyl)-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide;ethane;6-(4-methylpiperazin-1-yl)pyridine-3-carboxylic acid (CID 158425390) is 4-bromoaniline;N-(4-bromophenyl)-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide;ethane;6-(4-methylpiperazin-1-yl)pyridine-3-carboxylic acid.
What is the SMILES notation for 4-bromoaniline;N-(4-bromophenyl)-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide;ethane;6-(4-methylpiperazin-1-yl)pyridine-3-carboxylic acid?
The canonical SMILES for 4-bromoaniline;N-(4-bromophenyl)-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide;ethane;6-(4-methylpiperazin-1-yl)pyridine-3-carboxylic acid is CC.CC.CC.CC.CN1CCN(c2ccc(C(=O)Nc3ccc(Br)cc3)cn2)CC1.CN1CCN(c2ccc(C(=O)O)cn2)CC1.Nc1ccc(Br)cc1.
What is the InChIKey of 4-bromoaniline;N-(4-bromophenyl)-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide;ethane;6-(4-methylpiperazin-1-yl)pyridine-3-carboxylic acid?
The InChIKey is HAZIVZNCYBZQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN4O.C11H15N3O2.C6H6BrN.4C2H6/c1-21-8-10-22(11-9-21)16-7-2-13(12-19-16)17(23)20-15-5-3-14(18)4-6-15;1-13-4-6-14(7-5-13)10-3-2-9(8-12-10)11(15)16;7-5-1-3-6(8)4-2-5;4*1-2/h2-7,12H,8-11H2,1H3,(H,20,23);2-3,8H,4-7H2,1H3,(H,15,16);1-4H,8H2;4*1-2H3.
What are the key properties of 4-bromoaniline;N-(4-bromophenyl)-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide;ethane;6-(4-methylpiperazin-1-yl)pyridine-3-carboxylic acid?
4-bromoaniline;N-(4-bromophenyl)-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide;ethane;6-(4-methylpiperazin-1-yl)pyridine-3-carboxylic acid has a molecular weight of 888.84 g/mol, XLogP of 9.52, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromoaniline;N-(4-bromophenyl)-6-(4-methylpiperazin-1-yl)pyridine-3-carboxamide;ethane;6-(4-methylpiperazin-1-yl)pyridine-3-carboxylic acid is sourced from PubChem (CID 158425390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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