1-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[2-ethylidene-4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione

C21H17BrFN5O3 — CID 142160152

IUPAC1-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[2-ethylidene-4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione
SMILESCC=C1CN(C(=O)c2ccccn2)CCN1C(=O)C(=O)c1c[nH]c2c(Br)ncc(F)c12
InChIInChI=1S/C21H17BrFN5O3/c1-2-12-11-27(20(30)15-5-3-4-6-24-15)7-8-28(12)21(31)18(29)13-9-25-17-16(13)14(23)10-26-19(17)22/h2-6,9-10,25H,7-8,11H2,1H3
InChIKeyOIIZPOVPGBTBGQ-UHFFFAOYSA-N
MW486.30 g/mol
LogP2.93
Rot. Bonds3

About 1-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[2-ethylidene-4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione

1-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[2-ethylidene-4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione (PubChem CID 142160152) has the molecular formula C21H17BrFN5O3 and a molecular weight of 486.30 g/mol. Its IUPAC name is 1-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[2-ethylidene-4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[2-ethylidene-4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione
PubChem CID142160152
Molecular FormulaC21H17BrFN5O3
Molecular Weight486.30 g/mol
Exact Mass485.05
IUPAC Name1-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[2-ethylidene-4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione
SMILESCC=C1CN(C(=O)c2ccccn2)CCN1C(=O)C(=O)c1c[nH]c2c(Br)ncc(F)c12
InChIInChI=1S/C21H17BrFN5O3/c1-2-12-11-27(20(30)15-5-3-4-6-24-15)7-8-28(12)21(31)18(29)13-9-25-17-16(13)14(23)10-26-19(17)22/h2-6,9-10,25H,7-8,11H2,1H3
InChIKeyOIIZPOVPGBTBGQ-UHFFFAOYSA-N
XLogP2.93
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.30
LogP ≤ 52.93
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'}

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Related Compounds

1-(4-benzoylpiperazin-1-yl)-2-(4-bromo-7-fluoro-1H-indol-3-yl)ethane-1,2-dione
CID 506250
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(2-pyridyl)-1H-indol-3-yl]ethane-1,2-dione
CID 507812
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(3-pyridyl)-1H-indol-3-yl]ethane-1,2-dione
CID 507824
1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
CID 5280199
1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-(7-pyrazin-2-yl-1H-pyrrolo[3,2-b]pyridin-3-yl)ethane-1,2-dione
CID 5280236
3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-N-methyl-1H-pyrrolo[2,3-c]pyridine-7-carboxamide
CID 15958923
1-(4-benzoylpiperazin-1-yl)-2-[7-(2-pyridyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 5280253
3-[2-(4-benzoylpiperazin-1-yl)-2-oxo-acetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridine-7-carboxamide
CID 15958924
1-(4-benzoylpiperazin-1-yl)-2-(7-bromo-4-fluoro-1H-indol-3-yl)ethane-1,2-dione
CID 20791228
1-(4-benzoylpiperazin-1-yl)-2-(7-bromo-5-fluoro-1H-indol-3-yl)ethane-1,2-dione
CID 506243
1-(4-fluoro-1H-indol-3-yl)-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione
CID 506361
1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-(1H-pyrrolo[3,2-c]pyridin-3-yl)ethane-1,2-dione
CID 507751

Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[2-ethylidene-4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione?
The IUPAC name of 1-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[2-ethylidene-4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione (CID 142160152) is 1-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[2-ethylidene-4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione.
What is the SMILES notation for 1-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[2-ethylidene-4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione?
The canonical SMILES for 1-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[2-ethylidene-4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione is CC=C1CN(C(=O)c2ccccn2)CCN1C(=O)C(=O)c1c[nH]c2c(Br)ncc(F)c12.
What is the InChIKey of 1-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[2-ethylidene-4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione?
The InChIKey is OIIZPOVPGBTBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrFN5O3/c1-2-12-11-27(20(30)15-5-3-4-6-24-15)7-8-28(12)21(31)18(29)13-9-25-17-16(13)14(23)10-26-19(17)22/h2-6,9-10,25H,7-8,11H2,1H3.
What are the key properties of 1-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[2-ethylidene-4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione?
1-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[2-ethylidene-4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione has a molecular weight of 486.30 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bromo-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[2-ethylidene-4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 142160152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).