ethyl 3-[3-[2-(4-acetylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylate

C21H21FN6O5 — CID 59113458

IUPACethyl 3-[3-[2-(4-acetylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ncc(F)c3c(C(=O)C(=O)N4CCN(C(C)=O)CC4)c[nH]c23)n[nH]1
InChIInChI=1S/C21H21FN6O5/c1-3-33-21(32)15-8-14(25-26-15)17-18-16(13(22)10-24-17)12(9-23-18)19(30)20(31)28-6-4-27(5-7-28)11(2)29/h8-10,23H,3-7H2,1-2H3,(H,25,26)
InChIKeyOSJOYLKTXSGXMF-UHFFFAOYSA-N
MW456.43 g/mol
LogP1.14
Rot. Bonds5

About ethyl 3-[3-[2-(4-acetylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylate

ethyl 3-[3-[2-(4-acetylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylate (PubChem CID 59113458) has the molecular formula C21H21FN6O5 and a molecular weight of 456.43 g/mol. Its IUPAC name is ethyl 3-[3-[2-(4-acetylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[3-[2-(4-acetylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylate
PubChem CID59113458
Molecular FormulaC21H21FN6O5
Molecular Weight456.43 g/mol
Exact Mass456.16
IUPAC Nameethyl 3-[3-[2-(4-acetylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ncc(F)c3c(C(=O)C(=O)N4CCN(C(C)=O)CC4)c[nH]c23)n[nH]1
InChIInChI=1S/C21H21FN6O5/c1-3-33-21(32)15-8-14(25-26-15)17-18-16(13(22)10-24-17)12(9-23-18)19(30)20(31)28-6-4-27(5-7-28)11(2)29/h8-10,23H,3-7H2,1-2H3,(H,25,26)
InChIKeyOSJOYLKTXSGXMF-UHFFFAOYSA-N
XLogP1.14
TPSA141.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.43
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(1H-pyrazol-3-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 5280161
ethyl 3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylate
CID 15958783
3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxamide
CID 15958784
3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-methyl-1H-pyrazole-5-carboxamide
CID 15958785
3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-N,N-dimethyl-1H-pyrazole-5-carboxamide
CID 15958786
3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-N-(2-morpholinoethyl)-1H-pyrazole-5-carboxamide
CID 15958787
ethyl 5-{1-methyl-3-[(pyridin-4-ylmethyl)carbamoyl]-1H-pyrazol-5-yl}-1H-indole-2-carboxylate
CID 45377564
US20230278983, Code AB918
CID 168678925
US20230278983, Code AB929
CID 168678926
[2-(diethylamino)-2-oxo-ethyl] 5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-1H-indol-7-yl]-1H-pyrazole-3-carboxylate
CID 507997
3-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylic acid
CID 15958788
ethyl 2-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-5-methyl-pyrazole-3-carboxylate
CID 15958841

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[2-(4-acetylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 3-[3-[2-(4-acetylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylate (CID 59113458) is ethyl 3-[3-[2-(4-acetylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[3-[2-(4-acetylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-[3-[2-(4-acetylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylate is CCOC(=O)c1cc(-c2ncc(F)c3c(C(=O)C(=O)N4CCN(C(C)=O)CC4)c[nH]c23)n[nH]1.
What is the InChIKey of ethyl 3-[3-[2-(4-acetylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylate?
The InChIKey is OSJOYLKTXSGXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O5/c1-3-33-21(32)15-8-14(25-26-15)17-18-16(13(22)10-24-17)12(9-23-18)19(30)20(31)28-6-4-27(5-7-28)11(2)29/h8-10,23H,3-7H2,1-2H3,(H,25,26).
What are the key properties of ethyl 3-[3-[2-(4-acetylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylate?
ethyl 3-[3-[2-(4-acetylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylate has a molecular weight of 456.43 g/mol, XLogP of 1.14, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[2-(4-acetylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 59113458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).