1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(4-phenyl-1,2,5-thiadiazol-3-yl)piperazin-1-yl]ethane-1,2-dione

C23H18FN9O2S — CID 24874964

About 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(4-phenyl-1,2,5-thiadiazol-3-yl)piperazin-1-yl]ethane-1,2-dione

1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(4-phenyl-1,2,5-thiadiazol-3-yl)piperazin-1-yl]ethane-1,2-dione (PubChem CID 24874964) has the molecular formula C23H18FN9O2S and a molecular weight of 503.52 g/mol. Its IUPAC name is 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(4-phenyl-1,2,5-thiadiazol-3-yl)piperazin-1-yl]ethane-1,2-dione.

Molecular Properties

• Compound Name: 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(4-phenyl-1,2,5-thiadiazol-3-yl)piperazin-1-yl]ethane-1,2-dione
• PubChem CID: 24874964
• Molecular Formula: C23H18FN9O2S
• Molecular Weight: 503.52 g/mol
• Exact Mass: 503.13
• IUPAC Name: 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(4-phenyl-1,2,5-thiadiazol-3-yl)piperazin-1-yl]ethane-1,2-dione
• SMILES: O=C(C(=O)N1CCN(c2nsnc2-c2ccccc2)CC1)c1c[nH]c2c(-n3ccnn3)ncc(F)c12
• InChI: InChI=1S/C23H18FN9O2S/c24-16-13-26-21(33-7-6-27-30-33)19-17(16)15(12-25-19)20(34)23(35)32-10-8-31(9-11-32)22-18(28-36-29-22)14-4-2-1-3-5-14/h1-7,12-13,25H,8-11H2
• InChIKey: JHGMBWVYIKIDLO-UHFFFAOYSA-N
• XLogP: 2.33
• TPSA: 125.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.52
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(4-phenyl-1,2,5-thiadiazol-3-yl)piperazin-1-yl]ethane-1,2-dione?

The IUPAC name of 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(4-phenyl-1,2,5-thiadiazol-3-yl)piperazin-1-yl]ethane-1,2-dione (CID 24874964) is 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(4-phenyl-1,2,5-thiadiazol-3-yl)piperazin-1-yl]ethane-1,2-dione.

What is the SMILES notation for 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(4-phenyl-1,2,5-thiadiazol-3-yl)piperazin-1-yl]ethane-1,2-dione?

The canonical SMILES for 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(4-phenyl-1,2,5-thiadiazol-3-yl)piperazin-1-yl]ethane-1,2-dione is O=C(C(=O)N1CCN(c2nsnc2-c2ccccc2)CC1)c1c[nH]c2c(-n3ccnn3)ncc(F)c12.

What is the InChIKey of 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(4-phenyl-1,2,5-thiadiazol-3-yl)piperazin-1-yl]ethane-1,2-dione?

The InChIKey is JHGMBWVYIKIDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN9O2S/c24-16-13-26-21(33-7-6-27-30-33)19-17(16)15(12-25-19)20(34)23(35)32-10-8-31(9-11-32)22-18(28-36-29-22)14-4-2-1-3-5-14/h1-7,12-13,25H,8-11H2.

What are the key properties of 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(4-phenyl-1,2,5-thiadiazol-3-yl)piperazin-1-yl]ethane-1,2-dione?

1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(4-phenyl-1,2,5-thiadiazol-3-yl)piperazin-1-yl]ethane-1,2-dione has a molecular weight of 503.52 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(4-phenyl-1,2,5-thiadiazol-3-yl)piperazin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 24874964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).