4-fluoro-3-(2-oxo-2-piperazin-1-ylacetyl)-1H-pyrrolo[2,3-c]pyridine-7-carbaldehyde

C14H13FN4O3 — CID 142987022

IUPAC4-fluoro-3-(2-oxo-2-piperazin-1-ylacetyl)-1H-pyrrolo[2,3-c]pyridine-7-carbaldehyde
SMILESO=Cc1ncc(F)c2c(C(=O)C(=O)N3CCNCC3)c[nH]c12
InChIInChI=1S/C14H13FN4O3/c15-9-6-17-10(7-20)12-11(9)8(5-18-12)13(21)14(22)19-3-1-16-2-4-19/h5-7,16,18H,1-4H2
InChIKeyOCNAJSGEPHABNZ-UHFFFAOYSA-N
MW304.28 g/mol
LogP0.13
Rot. Bonds3

About 4-fluoro-3-(2-oxo-2-piperazin-1-ylacetyl)-1H-pyrrolo[2,3-c]pyridine-7-carbaldehyde

4-fluoro-3-(2-oxo-2-piperazin-1-ylacetyl)-1H-pyrrolo[2,3-c]pyridine-7-carbaldehyde (PubChem CID 142987022) has the molecular formula C14H13FN4O3 and a molecular weight of 304.28 g/mol. Its IUPAC name is 4-fluoro-3-(2-oxo-2-piperazin-1-ylacetyl)-1H-pyrrolo[2,3-c]pyridine-7-carbaldehyde.

Molecular Properties

Compound Name4-fluoro-3-(2-oxo-2-piperazin-1-ylacetyl)-1H-pyrrolo[2,3-c]pyridine-7-carbaldehyde
PubChem CID142987022
Molecular FormulaC14H13FN4O3
Molecular Weight304.28 g/mol
Exact Mass304.10
IUPAC Name4-fluoro-3-(2-oxo-2-piperazin-1-ylacetyl)-1H-pyrrolo[2,3-c]pyridine-7-carbaldehyde
SMILESO=Cc1ncc(F)c2c(C(=O)C(=O)N3CCNCC3)c[nH]c12
InChIInChI=1S/C14H13FN4O3/c15-9-6-17-10(7-20)12-11(9)8(5-18-12)13(21)14(22)19-3-1-16-2-4-19/h5-7,16,18H,1-4H2
InChIKeyOCNAJSGEPHABNZ-UHFFFAOYSA-N
XLogP0.13
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.28
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
1-(7-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl)-2-piperazin-1-ylethane-1,2-dione
CID 141071356
2-(7-chloro-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)prop-2-enal;phenyl(piperazin-1-yl)methanone
CID 142861442
CID 89114397
CID 89114397
1-[4-methoxy-7-(6-oxo-1H-pyrazin-3-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-piperazin-1-ylethane-1,2-dione
CID 91011492
1-(7-bromo-4-methoxy-1H-indol-3-yl)-2-piperazin-1-ylethane-1,2-dione
CID 70934773
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(1,3-oxazol-5-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 15958734
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
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-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(N-methyl-C-phenylcarbonimidoyl)piperazin-1-yl]ethane-1,2-dione
CID 143436553
N,N'-diamino-4-[2-[7-[amino-[(Z)-2-aminoethenyl]amino]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]-N-(4-cyanophenyl)piperazine-1-carboximidamide
CID 143573286

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(2-oxo-2-piperazin-1-ylacetyl)-1H-pyrrolo[2,3-c]pyridine-7-carbaldehyde?
The IUPAC name of 4-fluoro-3-(2-oxo-2-piperazin-1-ylacetyl)-1H-pyrrolo[2,3-c]pyridine-7-carbaldehyde (CID 142987022) is 4-fluoro-3-(2-oxo-2-piperazin-1-ylacetyl)-1H-pyrrolo[2,3-c]pyridine-7-carbaldehyde.
What is the SMILES notation for 4-fluoro-3-(2-oxo-2-piperazin-1-ylacetyl)-1H-pyrrolo[2,3-c]pyridine-7-carbaldehyde?
The canonical SMILES for 4-fluoro-3-(2-oxo-2-piperazin-1-ylacetyl)-1H-pyrrolo[2,3-c]pyridine-7-carbaldehyde is O=Cc1ncc(F)c2c(C(=O)C(=O)N3CCNCC3)c[nH]c12.
What is the InChIKey of 4-fluoro-3-(2-oxo-2-piperazin-1-ylacetyl)-1H-pyrrolo[2,3-c]pyridine-7-carbaldehyde?
The InChIKey is OCNAJSGEPHABNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN4O3/c15-9-6-17-10(7-20)12-11(9)8(5-18-12)13(21)14(22)19-3-1-16-2-4-19/h5-7,16,18H,1-4H2.
What are the key properties of 4-fluoro-3-(2-oxo-2-piperazin-1-ylacetyl)-1H-pyrrolo[2,3-c]pyridine-7-carbaldehyde?
4-fluoro-3-(2-oxo-2-piperazin-1-ylacetyl)-1H-pyrrolo[2,3-c]pyridine-7-carbaldehyde has a molecular weight of 304.28 g/mol, XLogP of 0.13, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(2-oxo-2-piperazin-1-ylacetyl)-1H-pyrrolo[2,3-c]pyridine-7-carbaldehyde is sourced from PubChem (CID 142987022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).