1-(4-acetylpiperazin-1-yl)-2-[4-fluoro-7-(triazol-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

C17H16FN7O3 — CID 59113533

IUPAC1-(4-acetylpiperazin-1-yl)-2-[4-fluoro-7-(triazol-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
SMILESCC(=O)N1CCN(C(=O)C(=O)c2c[nH]c3c(-n4nccn4)ncc(F)c23)CC1
InChIInChI=1S/C17H16FN7O3/c1-10(26)23-4-6-24(7-5-23)17(28)15(27)11-8-19-14-13(11)12(18)9-20-16(14)25-21-2-3-22-25/h2-3,8-9,19H,4-7H2,1H3
InChIKeyRMENUTCRKKDNCG-UHFFFAOYSA-N
MW385.36 g/mol
LogP0.16
Rot. Bonds3

About 1-(4-acetylpiperazin-1-yl)-2-[4-fluoro-7-(triazol-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

1-(4-acetylpiperazin-1-yl)-2-[4-fluoro-7-(triazol-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (PubChem CID 59113533) has the molecular formula C17H16FN7O3 and a molecular weight of 385.36 g/mol. Its IUPAC name is 1-(4-acetylpiperazin-1-yl)-2-[4-fluoro-7-(triazol-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-acetylpiperazin-1-yl)-2-[4-fluoro-7-(triazol-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
PubChem CID59113533
Molecular FormulaC17H16FN7O3
Molecular Weight385.36 g/mol
Exact Mass385.13
IUPAC Name1-(4-acetylpiperazin-1-yl)-2-[4-fluoro-7-(triazol-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
SMILESCC(=O)N1CCN(C(=O)C(=O)c2c[nH]c3c(-n4nccn4)ncc(F)c23)CC1
InChIInChI=1S/C17H16FN7O3/c1-10(26)23-4-6-24(7-5-23)17(28)15(27)11-8-19-14-13(11)12(18)9-20-16(14)25-21-2-3-22-25/h2-3,8-9,19H,4-7H2,1H3
InChIKeyRMENUTCRKKDNCG-UHFFFAOYSA-N
XLogP0.16
TPSA117.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.36
LogP ≤ 50.16
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

1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[(2R)-2-methylpyrrolidine-2-carbonyl]piperazin-1-yl]ethane-1,2-dione
CID 67963465
1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(2,2,6,6-tetramethylpiperidine-4-carbonyl)piperazin-1-yl]ethane-1,2-dione
CID 67963451
1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(oxane-4-carbonyl)piperazin-1-yl]ethane-1,2-dione
CID 57377686
3-[3-[2-(4-acetylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-N,N-dimethyl-1H-pyrazole-5-carboxamide
CID 59113403
3-[3-[2-(4-acetylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxamide;3-[3-[2-(4-acetylpiperazin-1-yl)-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]-1H-pyrazole-5-carboxylic acid
CID 91322964
4-fluoro-3-(2-oxo-2-piperazin-1-ylacetyl)-1H-pyrrolo[2,3-c]pyridine-7-carbaldehyde
CID 142987022
1-(4-benzylpiperidin-1-yl)-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 73292586
1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(2-phenyl-1,2,4-triazol-3-yl)piperazin-1-yl]ethane-1,2-dione
CID 59511201
1-[4-(cyclohexatrienecarbonyl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 123313725
1-[4-methoxy-7-(triazol-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-quinazolin-4-ylpiperazin-1-yl)ethane-1,2-dione
CID 5279788
1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-phenoxypiperidin-1-yl)ethane-1,2-dione
CID 86295938
1-[4-[(N-aminoanilino)-hydrazinylmethyl]piperazin-1-yl]-2-[4-fluoro-7-(5-methylpyrazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 143573605

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylpiperazin-1-yl)-2-[4-fluoro-7-(triazol-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
The IUPAC name of 1-(4-acetylpiperazin-1-yl)-2-[4-fluoro-7-(triazol-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (CID 59113533) is 1-(4-acetylpiperazin-1-yl)-2-[4-fluoro-7-(triazol-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione.
What is the SMILES notation for 1-(4-acetylpiperazin-1-yl)-2-[4-fluoro-7-(triazol-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
The canonical SMILES for 1-(4-acetylpiperazin-1-yl)-2-[4-fluoro-7-(triazol-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is CC(=O)N1CCN(C(=O)C(=O)c2c[nH]c3c(-n4nccn4)ncc(F)c23)CC1.
What is the InChIKey of 1-(4-acetylpiperazin-1-yl)-2-[4-fluoro-7-(triazol-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
The InChIKey is RMENUTCRKKDNCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN7O3/c1-10(26)23-4-6-24(7-5-23)17(28)15(27)11-8-19-14-13(11)12(18)9-20-16(14)25-21-2-3-22-25/h2-3,8-9,19H,4-7H2,1H3.
What are the key properties of 1-(4-acetylpiperazin-1-yl)-2-[4-fluoro-7-(triazol-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
1-(4-acetylpiperazin-1-yl)-2-[4-fluoro-7-(triazol-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione has a molecular weight of 385.36 g/mol, XLogP of 0.16, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylpiperazin-1-yl)-2-[4-fluoro-7-(triazol-2-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is sourced from PubChem (CID 59113533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).