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

C21H18BrFN4O3 — CID 59693919

IUPAC1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
SMILESC[C@@H]1CN(C(=O)C(=O)c2c[nH]c3c(Br)ncc(F)c23)CCN1C(=O)c1ccccc1
InChIInChI=1S/C21H18BrFN4O3/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/h2-6,9-10,12,24H,7-8,11H2,1H3/t12-/m1/s1
InChIKeyGIQUOTQGORBRPF-GFCCVEGCSA-N
MW473.30 g/mol
LogP3.02
Rot. Bonds3

About 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-(7-bromo-4-fluoro-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-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione (PubChem CID 59693919) has the molecular formula C21H18BrFN4O3 and a molecular weight of 473.30 g/mol. Its IUPAC name is 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-(7-bromo-4-fluoro-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-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
PubChem CID59693919
Molecular FormulaC21H18BrFN4O3
Molecular Weight473.30 g/mol
Exact Mass472.05
IUPAC Name1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
SMILESC[C@@H]1CN(C(=O)C(=O)c2c[nH]c3c(Br)ncc(F)c23)CCN1C(=O)c1ccccc1
InChIInChI=1S/C21H18BrFN4O3/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/h2-6,9-10,12,24H,7-8,11H2,1H3/t12-/m1/s1
InChIKeyGIQUOTQGORBRPF-GFCCVEGCSA-N
XLogP3.02
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.30
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-(7-bromo-4-fluoro-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-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione (CID 59693919) is 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-(7-bromo-4-fluoro-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-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-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione is C[C@@H]1CN(C(=O)C(=O)c2c[nH]c3c(Br)ncc(F)c23)CCN1C(=O)c1ccccc1.
What is the InChIKey of 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione?
The InChIKey is GIQUOTQGORBRPF-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H18BrFN4O3/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/h2-6,9-10,12,24H,7-8,11H2,1H3/t12-/m1/s1.
What are the key properties of 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-(7-bromo-4-fluoro-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-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione has a molecular weight of 473.30 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 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-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione is sourced from PubChem (CID 59693919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).