1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

C23H20FN7O3 — CID 15958887

IUPAC1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
SMILESC[C@@H]1CN(C(=O)C(=O)c2c[nH]c3c(-n4ccnn4)ncc(F)c23)CCN1C(=O)c1ccccc1
InChIInChI=1S/C23H20FN7O3/c1-14-13-29(9-10-30(14)22(33)15-5-3-2-4-6-15)23(34)20(32)16-11-25-19-18(16)17(24)12-26-21(19)31-8-7-27-28-31/h2-8,11-12,14,25H,9-10,13H2,1H3/t14-/m1/s1
InChIKeySBSJTJYPWHWFHR-CQSZACIVSA-N
MW461.46 g/mol
LogP1.84
Rot. Bonds4

About 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (PubChem CID 15958887) has the molecular formula C23H20FN7O3 and a molecular weight of 461.46 g/mol. Its IUPAC name is 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
PubChem CID15958887
Molecular FormulaC23H20FN7O3
Molecular Weight461.46 g/mol
Exact Mass461.16
IUPAC Name1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
SMILESC[C@@H]1CN(C(=O)C(=O)c2c[nH]c3c(-n4ccnn4)ncc(F)c23)CCN1C(=O)c1ccccc1
InChIInChI=1S/C23H20FN7O3/c1-14-13-29(9-10-30(14)22(33)15-5-3-2-4-6-15)23(34)20(32)16-11-25-19-18(16)17(24)12-26-21(19)31-8-7-27-28-31/h2-8,11-12,14,25H,9-10,13H2,1H3/t14-/m1/s1
InChIKeySBSJTJYPWHWFHR-CQSZACIVSA-N
XLogP1.84
TPSA117.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.46
LogP ≤ 51.84
H-Bond Donors ≤ 51
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-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
The IUPAC name of 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (CID 15958887) is 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione.
What is the SMILES notation for 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
The canonical SMILES for 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is C[C@@H]1CN(C(=O)C(=O)c2c[nH]c3c(-n4ccnn4)ncc(F)c23)CCN1C(=O)c1ccccc1.
What is the InChIKey of 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
The InChIKey is SBSJTJYPWHWFHR-CQSZACIVSA-N. The full InChI is InChI=1S/C23H20FN7O3/c1-14-13-29(9-10-30(14)22(33)15-5-3-2-4-6-15)23(34)20(32)16-11-25-19-18(16)17(24)12-26-21(19)31-8-7-27-28-31/h2-8,11-12,14,25H,9-10,13H2,1H3/t14-/m1/s1.
What are the key properties of 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione has a molecular weight of 461.46 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is sourced from PubChem (CID 15958887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).