1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-pyrrolidin-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione

C24H24FN5O3 — CID 15958794

IUPAC1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-pyrrolidin-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(N3CCCC3)ncc(F)c12
InChIInChI=1S/C24H24FN5O3/c25-18-15-27-22(28-8-4-5-9-28)20-19(18)17(14-26-20)21(31)24(33)30-12-10-29(11-13-30)23(32)16-6-2-1-3-7-16/h1-3,6-7,14-15,26H,4-5,8-13H2
InChIKeyRQOXSVZLQZRAGE-UHFFFAOYSA-N
MW449.49 g/mol
LogP2.47
Rot. Bonds4

About 1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-pyrrolidin-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione

1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-pyrrolidin-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione (PubChem CID 15958794) has the molecular formula C24H24FN5O3 and a molecular weight of 449.49 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-pyrrolidin-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-pyrrolidin-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
PubChem CID15958794
Molecular FormulaC24H24FN5O3
Molecular Weight449.49 g/mol
Exact Mass449.19
IUPAC Name1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-pyrrolidin-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione
SMILESO=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(N3CCCC3)ncc(F)c12
InChIInChI=1S/C24H24FN5O3/c25-18-15-27-22(28-8-4-5-9-28)20-19(18)17(14-26-20)21(31)24(33)30-12-10-29(11-13-30)23(32)16-6-2-1-3-7-16/h1-3,6-7,14-15,26H,4-5,8-13H2
InChIKeyRQOXSVZLQZRAGE-UHFFFAOYSA-N
XLogP2.47
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-pyrrolidin-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione?
The IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-pyrrolidin-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione (CID 15958794) is 1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-pyrrolidin-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione.
What is the SMILES notation for 1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-pyrrolidin-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione?
The canonical SMILES for 1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-pyrrolidin-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione is O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(N3CCCC3)ncc(F)c12.
What is the InChIKey of 1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-pyrrolidin-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione?
The InChIKey is RQOXSVZLQZRAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O3/c25-18-15-27-22(28-8-4-5-9-28)20-19(18)17(14-26-20)21(31)24(33)30-12-10-29(11-13-30)23(32)16-6-2-1-3-7-16/h1-3,6-7,14-15,26H,4-5,8-13H2.
What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-pyrrolidin-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione?
1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-pyrrolidin-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione has a molecular weight of 449.49 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-pyrrolidin-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)ethane-1,2-dione is sourced from PubChem (CID 15958794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).