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

C23H20FN7O3 — CID 15958839

IUPAC1-[7-(3-aminopyrazol-1-yl)-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione
SMILESNc1ccn(-c2ncc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n1
InChIInChI=1S/C23H20FN7O3/c24-16-13-27-21(31-7-6-17(25)28-31)19-18(16)15(12-26-19)20(32)23(34)30-10-8-29(9-11-30)22(33)14-4-2-1-3-5-14/h1-7,12-13,26H,8-11H2,(H2,25,28)
InChIKeyGCZUYHMLYFVJHN-UHFFFAOYSA-N
MW461.46 g/mol
LogP1.64
Rot. Bonds4

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

1-[7-(3-aminopyrazol-1-yl)-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione (PubChem CID 15958839) has the molecular formula C23H20FN7O3 and a molecular weight of 461.46 g/mol. Its IUPAC name is 1-[7-(3-aminopyrazol-1-yl)-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[7-(3-aminopyrazol-1-yl)-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione
PubChem CID15958839
Molecular FormulaC23H20FN7O3
Molecular Weight461.46 g/mol
Exact Mass461.16
IUPAC Name1-[7-(3-aminopyrazol-1-yl)-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione
SMILESNc1ccn(-c2ncc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n1
InChIInChI=1S/C23H20FN7O3/c24-16-13-27-21(31-7-6-17(25)28-31)19-18(16)15(12-26-19)20(32)23(34)30-10-8-29(9-11-30)22(33)14-4-2-1-3-5-14/h1-7,12-13,26H,8-11H2,(H2,25,28)
InChIKeyGCZUYHMLYFVJHN-UHFFFAOYSA-N
XLogP1.64
TPSA130.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.46
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[7-(3-aminopyrazol-1-yl)-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione?
The IUPAC name of 1-[7-(3-aminopyrazol-1-yl)-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione (CID 15958839) is 1-[7-(3-aminopyrazol-1-yl)-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione.
What is the SMILES notation for 1-[7-(3-aminopyrazol-1-yl)-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione?
The canonical SMILES for 1-[7-(3-aminopyrazol-1-yl)-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione is Nc1ccn(-c2ncc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n1.
What is the InChIKey of 1-[7-(3-aminopyrazol-1-yl)-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione?
The InChIKey is GCZUYHMLYFVJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN7O3/c24-16-13-27-21(31-7-6-17(25)28-31)19-18(16)15(12-26-19)20(32)23(34)30-10-8-29(9-11-30)22(33)14-4-2-1-3-5-14/h1-7,12-13,26H,8-11H2,(H2,25,28).
What are the key properties of 1-[7-(3-aminopyrazol-1-yl)-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione?
1-[7-(3-aminopyrazol-1-yl)-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione has a molecular weight of 461.46 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(3-aminopyrazol-1-yl)-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-benzoylpiperazin-1-yl)ethane-1,2-dione is sourced from PubChem (CID 15958839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).