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

C24H21FN6O3 — CID 15958840

IUPAC1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(3-methylpyrazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
SMILESCc1ccn(-c2ncc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n1
InChIInChI=1S/C24H21FN6O3/c1-15-7-8-31(28-15)22-20-19(18(25)14-27-22)17(13-26-20)21(32)24(34)30-11-9-29(10-12-30)23(33)16-5-3-2-4-6-16/h2-8,13-14,26H,9-12H2,1H3
InChIKeyPLNHPUBMALZHGX-UHFFFAOYSA-N
MW460.47 g/mol
LogP2.36
Rot. Bonds4

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

1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(3-methylpyrazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (PubChem CID 15958840) has the molecular formula C24H21FN6O3 and a molecular weight of 460.47 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(3-methylpyrazol-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-(3-methylpyrazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
PubChem CID15958840
Molecular FormulaC24H21FN6O3
Molecular Weight460.47 g/mol
Exact Mass460.17
IUPAC Name1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(3-methylpyrazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
SMILESCc1ccn(-c2ncc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n1
InChIInChI=1S/C24H21FN6O3/c1-15-7-8-31(28-15)22-20-19(18(25)14-27-22)17(13-26-20)21(32)24(34)30-11-9-29(10-12-30)23(33)16-5-3-2-4-6-16/h2-8,13-14,26H,9-12H2,1H3
InChIKeyPLNHPUBMALZHGX-UHFFFAOYSA-N
XLogP2.36
TPSA104.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.47
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(3-methylpyrazol-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-(3-methylpyrazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (CID 15958840) is 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(3-methylpyrazol-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-(3-methylpyrazol-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-(3-methylpyrazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is Cc1ccn(-c2ncc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n1.
What is the InChIKey of 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(3-methylpyrazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
The InChIKey is PLNHPUBMALZHGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN6O3/c1-15-7-8-31(28-15)22-20-19(18(25)14-27-22)17(13-26-20)21(32)24(34)30-11-9-29(10-12-30)23(33)16-5-3-2-4-6-16/h2-8,13-14,26H,9-12H2,1H3.
What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(3-methylpyrazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(3-methylpyrazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione has a molecular weight of 460.47 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(3-methylpyrazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is sourced from PubChem (CID 15958840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).