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

C23H24ClN5O5 — CID 70357057

IUPACbut-2-enedioic acid;2-[2-(3-chlorophenyl)imidazo[4,5-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)Cn2c(-c3cccc(Cl)c3)nc3cccnc32)CC1.O=C(O)C=CC(=O)O
InChIInChI=1S/C19H20ClN5O.C4H4O4/c1-23-8-10-24(11-9-23)17(26)13-25-18(14-4-2-5-15(20)12-14)22-16-6-3-7-21-19(16)25;5-3(6)1-2-4(7)8/h2-7,12H,8-11,13H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyGKVRROJZUJIEDH-UHFFFAOYSA-N
MW485.93 g/mol
LogP2.24
Rot. Bonds5

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

but-2-enedioic acid;2-[2-(3-chlorophenyl)imidazo[4,5-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 70357057) has the molecular formula C23H24ClN5O5 and a molecular weight of 485.93 g/mol. Its IUPAC name is but-2-enedioic acid;2-[2-(3-chlorophenyl)imidazo[4,5-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Namebut-2-enedioic acid;2-[2-(3-chlorophenyl)imidazo[4,5-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID70357057
Molecular FormulaC23H24ClN5O5
Molecular Weight485.93 g/mol
Exact Mass485.15
IUPAC Namebut-2-enedioic acid;2-[2-(3-chlorophenyl)imidazo[4,5-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)Cn2c(-c3cccc(Cl)c3)nc3cccnc32)CC1.O=C(O)C=CC(=O)O
InChIInChI=1S/C19H20ClN5O.C4H4O4/c1-23-8-10-24(11-9-23)17(26)13-25-18(14-4-2-5-15(20)12-14)22-16-6-3-7-21-19(16)25;5-3(6)1-2-4(7)8/h2-7,12H,8-11,13H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyGKVRROJZUJIEDH-UHFFFAOYSA-N
XLogP2.24
TPSA128.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.93
LogP ≤ 52.24
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 but-2-enedioic acid;2-[2-(3-chlorophenyl)imidazo[4,5-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of but-2-enedioic acid;2-[2-(3-chlorophenyl)imidazo[4,5-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone (CID 70357057) is but-2-enedioic acid;2-[2-(3-chlorophenyl)imidazo[4,5-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for but-2-enedioic acid;2-[2-(3-chlorophenyl)imidazo[4,5-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for but-2-enedioic acid;2-[2-(3-chlorophenyl)imidazo[4,5-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone is CN1CCN(C(=O)Cn2c(-c3cccc(Cl)c3)nc3cccnc32)CC1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;2-[2-(3-chlorophenyl)imidazo[4,5-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is GKVRROJZUJIEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O.C4H4O4/c1-23-8-10-24(11-9-23)17(26)13-25-18(14-4-2-5-15(20)12-14)22-16-6-3-7-21-19(16)25;5-3(6)1-2-4(7)8/h2-7,12H,8-11,13H2,1H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;2-[2-(3-chlorophenyl)imidazo[4,5-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone?
but-2-enedioic acid;2-[2-(3-chlorophenyl)imidazo[4,5-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 485.93 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;2-[2-(3-chlorophenyl)imidazo[4,5-b]pyridin-3-yl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 70357057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).