1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-(7-bromo-4-fluoro-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione

C21H20BrFN4O3 — CID 89080652

IUPAC1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-(7-bromo-4-fluoro-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
SMILESC[C@@H]1CN(C(=O)C(=O)C2CNc3c(Br)ncc(F)c32)CCN1C(=O)c1ccccc1
InChIInChI=1S/C21H20BrFN4O3/c1-12-11-26(7-8-27(12)20(29)13-5-3-2-4-6-13)21(30)18(28)14-9-24-17-16(14)15(23)10-25-19(17)22/h2-6,10,12,14,24H,7-9,11H2,1H3/t12-,14?/m1/s1
InChIKeyFODWNYRZKKGZMD-PUODRLBUSA-N
MW475.32 g/mol
LogP2.43
Rot. Bonds3

About 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-(7-bromo-4-fluoro-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione

1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-(7-bromo-4-fluoro-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione (PubChem CID 89080652) has the molecular formula C21H20BrFN4O3 and a molecular weight of 475.32 g/mol. Its IUPAC name is 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-(7-bromo-4-fluoro-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-(7-bromo-4-fluoro-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
PubChem CID89080652
Molecular FormulaC21H20BrFN4O3
Molecular Weight475.32 g/mol
Exact Mass474.07
IUPAC Name1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-(7-bromo-4-fluoro-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
SMILESC[C@@H]1CN(C(=O)C(=O)C2CNc3c(Br)ncc(F)c32)CCN1C(=O)c1ccccc1
InChIInChI=1S/C21H20BrFN4O3/c1-12-11-26(7-8-27(12)20(29)13-5-3-2-4-6-13)21(30)18(28)14-9-24-17-16(14)15(23)10-25-19(17)22/h2-6,10,12,14,24H,7-9,11H2,1H3/t12-,14?/m1/s1
InChIKeyFODWNYRZKKGZMD-PUODRLBUSA-N
XLogP2.43
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.32
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-(7-bromo-4-fluoro-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione with MolForge

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Related Compounds

1-(4-benzoylpiperazin-1-yl)-2-(7-chloro-4-fluoro-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
CID 89099745
(3S)-4-benzoyl-3-methylpiperazine-1-carboxylic acid
CID 68755834
1-(4-benzoylpiperazin-1-yl)-2-(4-methoxy-7-pyrimidin-2-yl-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
CID 71026065
1-(4-benzoylpiperazin-1-yl)-2-(7-pyrimidin-5-yl-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
CID 70899465
1-(4-benzoyl-2-methylpiperazin-1-yl)propane-1,2-dione
CID 23568523
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-chloro-3-pyridinyl)ethane-1,2-dione
CID 24993834
1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(2-pyrrol-1-ylpyrimidin-5-yl)-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 70917994
1-[2-methyl-4-(pyridine-2-carbonyl)piperazin-1-yl]-2-[7-(1,3-thiazol-5-yl)-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
CID 70899410
3-[2-(4-benzoyl-3-methylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridine-7-carboxylic acid
CID 67478536
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
CID 507783
[(3S)-4-(4-iodobenzoyl)-3-methylpiperazin-1-yl]-(4-iodophenyl)methanone
CID 98089596
(4-aminophenyl)-[(2S)-2-methyl-4-(pyridine-2-carbonyl)piperazin-1-yl]methanone
CID 89180119

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-(7-bromo-4-fluoro-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione?
The IUPAC name of 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-(7-bromo-4-fluoro-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione (CID 89080652) is 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-(7-bromo-4-fluoro-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione.
What is the SMILES notation for 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-(7-bromo-4-fluoro-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione?
The canonical SMILES for 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-(7-bromo-4-fluoro-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione is C[C@@H]1CN(C(=O)C(=O)C2CNc3c(Br)ncc(F)c32)CCN1C(=O)c1ccccc1.
What is the InChIKey of 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-(7-bromo-4-fluoro-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione?
The InChIKey is FODWNYRZKKGZMD-PUODRLBUSA-N. The full InChI is InChI=1S/C21H20BrFN4O3/c1-12-11-26(7-8-27(12)20(29)13-5-3-2-4-6-13)21(30)18(28)14-9-24-17-16(14)15(23)10-25-19(17)22/h2-6,10,12,14,24H,7-9,11H2,1H3/t12-,14?/m1/s1.
What are the key properties of 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-(7-bromo-4-fluoro-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione?
1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-(7-bromo-4-fluoro-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione has a molecular weight of 475.32 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-(7-bromo-4-fluoro-2,3-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione is sourced from PubChem (CID 89080652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).