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

C19H15BrClN5O3 — CID 59279414

IUPAC1-(7-bromo-4-chloro-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)ncc(Cl)c12
InChIInChI=1S/C19H15BrClN5O3/c20-17-15-14(12(21)10-24-17)11(9-23-15)16(27)19(29)26-7-5-25(6-8-26)18(28)13-3-1-2-4-22-13/h1-4,9-10,23H,5-8H2
InChIKeyIQAIXQOZMCPGPQ-UHFFFAOYSA-N
MW476.72 g/mol
LogP2.54
Rot. Bonds3

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

1-(7-bromo-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione (PubChem CID 59279414) has the molecular formula C19H15BrClN5O3 and a molecular weight of 476.72 g/mol. Its IUPAC name is 1-(7-bromo-4-chloro-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-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione
PubChem CID59279414
Molecular FormulaC19H15BrClN5O3
Molecular Weight476.72 g/mol
Exact Mass475.00
IUPAC Name1-(7-bromo-4-chloro-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)ncc(Cl)c12
InChIInChI=1S/C19H15BrClN5O3/c20-17-15-14(12(21)10-24-17)11(9-23-15)16(27)19(29)26-7-5-25(6-8-26)18(28)13-3-1-2-4-22-13/h1-4,9-10,23H,5-8H2
InChIKeyIQAIXQOZMCPGPQ-UHFFFAOYSA-N
XLogP2.54
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.72
LogP ≤ 52.54
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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Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-4-chloro-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-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione (CID 59279414) is 1-(7-bromo-4-chloro-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-4-chloro-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-4-chloro-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)ncc(Cl)c12.
What is the InChIKey of 1-(7-bromo-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione?
The InChIKey is IQAIXQOZMCPGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrClN5O3/c20-17-15-14(12(21)10-24-17)11(9-23-15)16(27)19(29)26-7-5-25(6-8-26)18(28)13-3-1-2-4-22-13/h1-4,9-10,23H,5-8H2.
What are the key properties of 1-(7-bromo-4-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]ethane-1,2-dione?
1-(7-bromo-4-chloro-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 476.72 g/mol, XLogP of 2.54, 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-chloro-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 59279414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).