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

C23H21FN8O2 — CID 16729457

IUPAC1-[(2R)-4-(benzenecarboximidoyl)-2-methylpiperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
SMILES[H]/N=C(\c1ccccc1)N1CCN(C(=O)C(=O)c2c[nH]c3c(-n4ccnn4)ncc(F)c23)[C@H](C)C1
InChIInChI=1S/C23H21FN8O2/c1-14-13-30(21(25)15-5-3-2-4-6-15)9-10-31(14)23(34)20(33)16-11-26-19-18(16)17(24)12-27-22(19)32-8-7-28-29-32/h2-8,11-12,14,25-26H,9-10,13H2,1H3/b25-21+/t14-/m1/s1
InChIKeyQPRACCBMFLWKJV-RJGFPMBASA-N
MW460.47 g/mol
LogP2.02
Rot. Bonds4

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

1-[(2R)-4-(benzenecarboximidoyl)-2-methylpiperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (PubChem CID 16729457) has the molecular formula C23H21FN8O2 and a molecular weight of 460.47 g/mol. Its IUPAC name is 1-[(2R)-4-(benzenecarboximidoyl)-2-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-[(2R)-4-(benzenecarboximidoyl)-2-methylpiperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
PubChem CID16729457
Molecular FormulaC23H21FN8O2
Molecular Weight460.47 g/mol
Exact Mass460.18
IUPAC Name1-[(2R)-4-(benzenecarboximidoyl)-2-methylpiperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
SMILES[H]/N=C(\c1ccccc1)N1CCN(C(=O)C(=O)c2c[nH]c3c(-n4ccnn4)ncc(F)c23)[C@H](C)C1
InChIInChI=1S/C23H21FN8O2/c1-14-13-30(21(25)15-5-3-2-4-6-15)9-10-31(14)23(34)20(33)16-11-26-19-18(16)17(24)12-27-22(19)32-8-7-28-29-32/h2-8,11-12,14,25-26H,9-10,13H2,1H3/b25-21+/t14-/m1/s1
InChIKeyQPRACCBMFLWKJV-RJGFPMBASA-N
XLogP2.02
TPSA123.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.47
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-(benzenecarboximidoyl)-2-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-[(2R)-4-(benzenecarboximidoyl)-2-methylpiperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (CID 16729457) is 1-[(2R)-4-(benzenecarboximidoyl)-2-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-[(2R)-4-(benzenecarboximidoyl)-2-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-[(2R)-4-(benzenecarboximidoyl)-2-methylpiperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is [H]/N=C(\c1ccccc1)N1CCN(C(=O)C(=O)c2c[nH]c3c(-n4ccnn4)ncc(F)c23)[C@H](C)C1.
What is the InChIKey of 1-[(2R)-4-(benzenecarboximidoyl)-2-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 QPRACCBMFLWKJV-RJGFPMBASA-N. The full InChI is InChI=1S/C23H21FN8O2/c1-14-13-30(21(25)15-5-3-2-4-6-15)9-10-31(14)23(34)20(33)16-11-26-19-18(16)17(24)12-27-22(19)32-8-7-28-29-32/h2-8,11-12,14,25-26H,9-10,13H2,1H3/b25-21+/t14-/m1/s1.
What are the key properties of 1-[(2R)-4-(benzenecarboximidoyl)-2-methylpiperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?
1-[(2R)-4-(benzenecarboximidoyl)-2-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 460.47 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-(benzenecarboximidoyl)-2-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 16729457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).