1-[4-(benzenecarbonothioyl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(N-hydroxy-C-phenylcarbonimidoyl)piperazin-1-yl]ethane-1,2-dione

C44H37F2N15O5S — CID 157472480

About 1-[4-(benzenecarbonothioyl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(N-hydroxy-C-phenylcarbonimidoyl)piperazin-1-yl]ethane-1,2-dione

1-[4-(benzenecarbonothioyl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(N-hydroxy-C-phenylcarbonimidoyl)piperazin-1-yl]ethane-1,2-dione (PubChem CID 157472480) has the molecular formula C44H37F2N15O5S and a molecular weight of 925.94 g/mol. Its IUPAC name is 1-[4-(benzenecarbonothioyl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(N-hydroxy-C-phenylcarbonimidoyl)piperazin-1-yl]ethane-1,2-dione.

Molecular Properties

• Compound Name: 1-[4-(benzenecarbonothioyl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(N-hydroxy-C-phenylcarbonimidoyl)piperazin-1-yl]ethane-1,2-dione
• PubChem CID: 157472480
• Molecular Formula: C44H37F2N15O5S
• Molecular Weight: 925.94 g/mol
• Exact Mass: 925.28
• IUPAC Name: 1-[4-(benzenecarbonothioyl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(N-hydroxy-C-phenylcarbonimidoyl)piperazin-1-yl]ethane-1,2-dione
• SMILES: O=C(C(=O)N1CCN(C(=NO)c2ccccc2)CC1)c1c[nH]c2c(-n3ccnn3)ncc(F)c12.O=C(C(=O)N1CCN(C(=S)c2ccccc2)CC1)c1c[nH]c2c(-n3ccnn3)ncc(F)c12
• InChI: InChI=1S/C22H19FN8O3.C22H18FN7O2S/c23-16-13-25-21(31-7-6-26-28-31)18-17(16)15(12-24-18)19(32)22(33)30-10-8-29(9-11-30)20(27-34)14-4-2-1-3-5-14;23-16-13-25-20(30-7-6-26-27-30)18-17(16)15(12-24-18)19(31)21(32)28-8-10-29(11-9-28)22(33)14-4-2-1-3-5-14/h1-7,12-13,24,34H,8-11H2;1-7,12-13,24H,8-11H2
• InChIKey: BVEZBYYQZYNQNF-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 232.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	925.94
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzenecarbonothioyl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(N-hydroxy-C-phenylcarbonimidoyl)piperazin-1-yl]ethane-1,2-dione?

The IUPAC name of 1-[4-(benzenecarbonothioyl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(N-hydroxy-C-phenylcarbonimidoyl)piperazin-1-yl]ethane-1,2-dione (CID 157472480) is 1-[4-(benzenecarbonothioyl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(N-hydroxy-C-phenylcarbonimidoyl)piperazin-1-yl]ethane-1,2-dione.

What is the SMILES notation for 1-[4-(benzenecarbonothioyl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(N-hydroxy-C-phenylcarbonimidoyl)piperazin-1-yl]ethane-1,2-dione?

The canonical SMILES for 1-[4-(benzenecarbonothioyl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(N-hydroxy-C-phenylcarbonimidoyl)piperazin-1-yl]ethane-1,2-dione is O=C(C(=O)N1CCN(C(=NO)c2ccccc2)CC1)c1c[nH]c2c(-n3ccnn3)ncc(F)c12.O=C(C(=O)N1CCN(C(=S)c2ccccc2)CC1)c1c[nH]c2c(-n3ccnn3)ncc(F)c12.

What is the InChIKey of 1-[4-(benzenecarbonothioyl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(N-hydroxy-C-phenylcarbonimidoyl)piperazin-1-yl]ethane-1,2-dione?

The InChIKey is BVEZBYYQZYNQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN8O3.C22H18FN7O2S/c23-16-13-25-21(31-7-6-26-28-31)18-17(16)15(12-24-18)19(32)22(33)30-10-8-29(9-11-30)20(27-34)14-4-2-1-3-5-14;23-16-13-25-20(30-7-6-26-27-30)18-17(16)15(12-24-18)19(31)21(32)28-8-10-29(11-9-28)22(33)14-4-2-1-3-5-14/h1-7,12-13,24,34H,8-11H2;1-7,12-13,24H,8-11H2.

What are the key properties of 1-[4-(benzenecarbonothioyl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(N-hydroxy-C-phenylcarbonimidoyl)piperazin-1-yl]ethane-1,2-dione?

1-[4-(benzenecarbonothioyl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(N-hydroxy-C-phenylcarbonimidoyl)piperazin-1-yl]ethane-1,2-dione has a molecular weight of 925.94 g/mol, XLogP of 3.43, 8 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(benzenecarbonothioyl)piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione;1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(N-hydroxy-C-phenylcarbonimidoyl)piperazin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 157472480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).