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

C19H16BrN5O3 — CID 142160233

IUPAC1-(7-bromo-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(C(=O)c2ccccn2)CC1)c1c[nH]c2c(Br)nccc12
InChIInChI=1S/C19H16BrN5O3/c20-17-15-12(4-6-22-17)13(11-23-15)16(26)19(28)25-9-7-24(8-10-25)18(27)14-3-1-2-5-21-14/h1-6,11,23H,7-10H2
InChIKeyJXBGOTPDDUYYNX-UHFFFAOYSA-N
MW442.27 g/mol
LogP1.89
Rot. Bonds3

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

1-(7-bromo-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione (PubChem CID 142160233) has the molecular formula C19H16BrN5O3 and a molecular weight of 442.27 g/mol. Its IUPAC name is 1-(7-bromo-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-(7-bromo-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione
PubChem CID142160233
Molecular FormulaC19H16BrN5O3
Molecular Weight442.27 g/mol
Exact Mass441.04
IUPAC Name1-(7-bromo-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(C(=O)c2ccccn2)CC1)c1c[nH]c2c(Br)nccc12
InChIInChI=1S/C19H16BrN5O3/c20-17-15-12(4-6-22-17)13(11-23-15)16(26)19(28)25-9-7-24(8-10-25)18(27)14-3-1-2-5-21-14/h1-6,11,23H,7-10H2
InChIKeyJXBGOTPDDUYYNX-UHFFFAOYSA-N
XLogP1.89
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.27
LogP ≤ 51.89
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

4-fluoro-3-[2-oxo-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]acetyl]-1H-indole-7-carbonitrile
CID 59058875
methyl 2-(7-bromo-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-oxoacetate
CID 87288420
(2-hydroxyphenyl)-[4-(pyridine-2-carbonyl)piperazin-1-yl]methanone
CID 108534823
1-(4-benzoylpiperazin-1-yl)-2-(7-bromo-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
CID 59693927
1-(4-benzoylpiperazin-1-yl)-2-(7-methyl-1H-indol-3-yl)ethane-1,2-dione
CID 506229
2-(1H-indol-3-yl)-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110815945
N-[5-[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrazin-2-yl]methanesulfonamide
CID 67152686
[4-(piperidine-1-carbonyl)piperazin-1-yl]-pyridin-2-ylmethanone
CID 30346280
1-(azepan-1-yl)-2-pyridin-2-ylethane-1,2-dione
CID 101170127
1-(4-benzoylpiperazin-1-yl)-2-(4-methyl-7-pyrimidin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
CID 59113457
1-piperazin-1-yl-2-(7-pyrazin-2-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
CID 141085525
[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)piperazin-1-yl]-pyridin-2-ylmethanone
CID 110814097

Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione?
The IUPAC name of 1-(7-bromo-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione (CID 142160233) is 1-(7-bromo-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione.
What is the SMILES notation for 1-(7-bromo-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione?
The canonical SMILES for 1-(7-bromo-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione is O=C(C(=O)N1CCN(C(=O)c2ccccn2)CC1)c1c[nH]c2c(Br)nccc12.
What is the InChIKey of 1-(7-bromo-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione?
The InChIKey is JXBGOTPDDUYYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN5O3/c20-17-15-12(4-6-22-17)13(11-23-15)16(26)19(28)25-9-7-24(8-10-25)18(27)14-3-1-2-5-21-14/h1-6,11,23H,7-10H2.
What are the key properties of 1-(7-bromo-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione?
1-(7-bromo-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione has a molecular weight of 442.27 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bromo-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 142160233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).