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

C28H22FN9O2 — CID 24875205

About 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenylbenzimidazol-2-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-(1-phenylbenzimidazol-2-yl)piperazin-1-yl]ethane-1,2-dione (PubChem CID 24875205) has the molecular formula C28H22FN9O2 and a molecular weight of 535.54 g/mol. Its IUPAC name is 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenylbenzimidazol-2-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-(1-phenylbenzimidazol-2-yl)piperazin-1-yl]ethane-1,2-dione
• PubChem CID: 24875205
• Molecular Formula: C28H22FN9O2
• Molecular Weight: 535.54 g/mol
• Exact Mass: 535.19
• IUPAC Name: 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenylbenzimidazol-2-yl)piperazin-1-yl]ethane-1,2-dione
• SMILES: O=C(C(=O)N1CCN(c2nc3ccccc3n2-c2ccccc2)CC1)c1c[nH]c2c(-n3ccnn3)ncc(F)c12
• InChI: InChI=1S/C28H22FN9O2/c29-20-17-31-26(37-11-10-32-34-37)24-23(20)19(16-30-24)25(39)27(40)35-12-14-36(15-13-35)28-33-21-8-4-5-9-22(21)38(28)18-6-2-1-3-7-18/h1-11,16-17,30H,12-15H2
• InChIKey: XYWOJKAGMCPNDQ-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 117.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.54
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-(1-phenylbenzimidazol-2-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-(1-phenylbenzimidazol-2-yl)piperazin-1-yl]ethane-1,2-dione (CID 24875205) is 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenylbenzimidazol-2-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-(1-phenylbenzimidazol-2-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-(1-phenylbenzimidazol-2-yl)piperazin-1-yl]ethane-1,2-dione is O=C(C(=O)N1CCN(c2nc3ccccc3n2-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-(1-phenylbenzimidazol-2-yl)piperazin-1-yl]ethane-1,2-dione?

The InChIKey is XYWOJKAGMCPNDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN9O2/c29-20-17-31-26(37-11-10-32-34-37)24-23(20)19(16-30-24)25(39)27(40)35-12-14-36(15-13-35)28-33-21-8-4-5-9-22(21)38(28)18-6-2-1-3-7-18/h1-11,16-17,30H,12-15H2.

What are the key properties of 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-phenylbenzimidazol-2-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-(1-phenylbenzimidazol-2-yl)piperazin-1-yl]ethane-1,2-dione has a molecular weight of 535.54 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 9 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-(1-phenylbenzimidazol-2-yl)piperazin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 24875205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).