2-[2-(4-bromophenyl)imidazo[4,5-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone;(E)-but-2-enedioic acid

C23H24BrN5O5 — CID 15617208

IUPAC2-[2-(4-bromophenyl)imidazo[4,5-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone;(E)-but-2-enedioic acid
SMILESCN1CCN(C(=O)Cn2c(-c3ccc(Br)cc3)nc3cccnc32)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H20BrN5O.C4H4O4/c1-23-9-11-24(12-10-23)17(26)13-25-18(14-4-6-15(20)7-5-14)22-16-3-2-8-21-19(16)25;5-3(6)1-2-4(7)8/h2-8H,9-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyUXGWLXXOZQGFCI-WLHGVMLRSA-N
MW530.38 g/mol
LogP2.35
Rot. Bonds5

About 2-[2-(4-bromophenyl)imidazo[4,5-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone;(E)-but-2-enedioic acid

2-[2-(4-bromophenyl)imidazo[4,5-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone;(E)-but-2-enedioic acid (PubChem CID 15617208) has the molecular formula C23H24BrN5O5 and a molecular weight of 530.38 g/mol. Its IUPAC name is 2-[2-(4-bromophenyl)imidazo[4,5-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name2-[2-(4-bromophenyl)imidazo[4,5-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone;(E)-but-2-enedioic acid
PubChem CID15617208
Molecular FormulaC23H24BrN5O5
Molecular Weight530.38 g/mol
Exact Mass529.10
IUPAC Name2-[2-(4-bromophenyl)imidazo[4,5-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone;(E)-but-2-enedioic acid
SMILESCN1CCN(C(=O)Cn2c(-c3ccc(Br)cc3)nc3cccnc32)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H20BrN5O.C4H4O4/c1-23-9-11-24(12-10-23)17(26)13-25-18(14-4-6-15(20)7-5-14)22-16-3-2-8-21-19(16)25;5-3(6)1-2-4(7)8/h2-8H,9-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyUXGWLXXOZQGFCI-WLHGVMLRSA-N
XLogP2.35
TPSA128.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.38
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenyl)imidazo[4,5-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone;(E)-but-2-enedioic acid?
The IUPAC name of 2-[2-(4-bromophenyl)imidazo[4,5-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone;(E)-but-2-enedioic acid (CID 15617208) is 2-[2-(4-bromophenyl)imidazo[4,5-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone;(E)-but-2-enedioic acid.
What is the SMILES notation for 2-[2-(4-bromophenyl)imidazo[4,5-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone;(E)-but-2-enedioic acid?
The canonical SMILES for 2-[2-(4-bromophenyl)imidazo[4,5-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone;(E)-but-2-enedioic acid is CN1CCN(C(=O)Cn2c(-c3ccc(Br)cc3)nc3cccnc32)CC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of 2-[2-(4-bromophenyl)imidazo[4,5-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone;(E)-but-2-enedioic acid?
The InChIKey is UXGWLXXOZQGFCI-WLHGVMLRSA-N. The full InChI is InChI=1S/C19H20BrN5O.C4H4O4/c1-23-9-11-24(12-10-23)17(26)13-25-18(14-4-6-15(20)7-5-14)22-16-3-2-8-21-19(16)25;5-3(6)1-2-4(7)8/h2-8H,9-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of 2-[2-(4-bromophenyl)imidazo[4,5-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone;(E)-but-2-enedioic acid?
2-[2-(4-bromophenyl)imidazo[4,5-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone;(E)-but-2-enedioic acid has a molecular weight of 530.38 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenyl)imidazo[4,5-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone;(E)-but-2-enedioic acid is sourced from PubChem (CID 15617208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).