1-(4-benzoylpiperazin-1-yl)-2-[7-(1,2,4-triazol-1-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione

C22H19N7O3 — CID 15958909

IUPAC1-(4-benzoylpiperazin-1-yl)-2-[7-(1,2,4-triazol-1-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-n3cncn3)ccnc12
InChIInChI=1S/C22H19N7O3/c30-20(16-12-25-19-17(6-7-24-18(16)19)29-14-23-13-26-29)22(32)28-10-8-27(9-11-28)21(31)15-4-2-1-3-5-15/h1-7,12-14,25H,8-11H2
InChIKeySJPIOIYXQNVOON-UHFFFAOYSA-N
MW429.44 g/mol
LogP1.31
Rot. Bonds4

About 1-(4-benzoylpiperazin-1-yl)-2-[7-(1,2,4-triazol-1-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione

1-(4-benzoylpiperazin-1-yl)-2-[7-(1,2,4-triazol-1-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione (PubChem CID 15958909) has the molecular formula C22H19N7O3 and a molecular weight of 429.44 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-[7-(1,2,4-triazol-1-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-benzoylpiperazin-1-yl)-2-[7-(1,2,4-triazol-1-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
PubChem CID15958909
Molecular FormulaC22H19N7O3
Molecular Weight429.44 g/mol
Exact Mass429.15
IUPAC Name1-(4-benzoylpiperazin-1-yl)-2-[7-(1,2,4-triazol-1-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-n3cncn3)ccnc12
InChIInChI=1S/C22H19N7O3/c30-20(16-12-25-19-17(6-7-24-18(16)19)29-14-23-13-26-29)22(32)28-10-8-27(9-11-28)21(31)15-4-2-1-3-5-15/h1-7,12-14,25H,8-11H2
InChIKeySJPIOIYXQNVOON-UHFFFAOYSA-N
XLogP1.31
TPSA117.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Pf-05175157
CID 52934180
N~4~,N~4~,1-trimethyl-N~5~-[(4R)-2-phenylimidazo[1,2-a]pyridin-7-yl]-1H-pyrazole-4,5-dicarboxamide
CID 51033482
N-(3-(1H-imidazol-1-yl)propyl)-5,7-diphenylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 3113005
N-(1H-benzimidazol-2-yl)-3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-1H-indole-7-carboxamide
CID 507859
1-[7-(1H-benzimidazol-2-yl)-4-fluoro-1H-indol-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione
CID 507883
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(3-methyl-1H-1,2,4-triazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione
CID 507889
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(1H-imidazol-5-yl)-1H-indol-3-yl]ethane-1,2-dione
CID 507893
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(1H-1,2,4-triazol-3-yl)-1H-indol-3-yl]ethane-1,2-dione
CID 507924
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(1H-pyrazol-3-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 5280160
1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-pyrimidin-5-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
CID 5280164
1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-(7-pyrimidin-5-yl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione
CID 5280235
1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-(7-pyrazin-2-yl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione
CID 5280236

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-[7-(1,2,4-triazol-1-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione?
The IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-[7-(1,2,4-triazol-1-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione (CID 15958909) is 1-(4-benzoylpiperazin-1-yl)-2-[7-(1,2,4-triazol-1-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione.
What is the SMILES notation for 1-(4-benzoylpiperazin-1-yl)-2-[7-(1,2,4-triazol-1-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione?
The canonical SMILES for 1-(4-benzoylpiperazin-1-yl)-2-[7-(1,2,4-triazol-1-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione is O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-n3cncn3)ccnc12.
What is the InChIKey of 1-(4-benzoylpiperazin-1-yl)-2-[7-(1,2,4-triazol-1-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione?
The InChIKey is SJPIOIYXQNVOON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N7O3/c30-20(16-12-25-19-17(6-7-24-18(16)19)29-14-23-13-26-29)22(32)28-10-8-27(9-11-28)21(31)15-4-2-1-3-5-15/h1-7,12-14,25H,8-11H2.
What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-[7-(1,2,4-triazol-1-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione?
1-(4-benzoylpiperazin-1-yl)-2-[7-(1,2,4-triazol-1-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione has a molecular weight of 429.44 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzoylpiperazin-1-yl)-2-[7-(1,2,4-triazol-1-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione is sourced from PubChem (CID 15958909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).