1-[7-(6-fluoro-3-pyridinyl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(2-pyridin-2-yl-1,2,4-triazol-3-yl)piperazin-1-yl]ethane-1,2-dione

C26H22FN9O3 — CID 70840767

About 1-[7-(6-fluoro-3-pyridinyl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(2-pyridin-2-yl-1,2,4-triazol-3-yl)piperazin-1-yl]ethane-1,2-dione

1-[7-(6-fluoro-3-pyridinyl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(2-pyridin-2-yl-1,2,4-triazol-3-yl)piperazin-1-yl]ethane-1,2-dione (PubChem CID 70840767) has the molecular formula C26H22FN9O3 and a molecular weight of 527.52 g/mol. Its IUPAC name is 1-[7-(6-fluoro-3-pyridinyl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(2-pyridin-2-yl-1,2,4-triazol-3-yl)piperazin-1-yl]ethane-1,2-dione.

Molecular Properties

• Compound Name: 1-[7-(6-fluoro-3-pyridinyl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(2-pyridin-2-yl-1,2,4-triazol-3-yl)piperazin-1-yl]ethane-1,2-dione
• PubChem CID: 70840767
• Molecular Formula: C26H22FN9O3
• Molecular Weight: 527.52 g/mol
• Exact Mass: 527.18
• IUPAC Name: 1-[7-(6-fluoro-3-pyridinyl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(2-pyridin-2-yl-1,2,4-triazol-3-yl)piperazin-1-yl]ethane-1,2-dione
• SMILES: COc1cnc(-c2ccc(F)nc2)c2[nH]cc(C(=O)C(=O)N3CCN(c4ncnn4-c4ccccn4)CC3)c12
• InChI: InChI=1S/C26H22FN9O3/c1-39-18-14-31-22(16-5-6-19(27)29-12-16)23-21(18)17(13-30-23)24(37)25(38)34-8-10-35(11-9-34)26-32-15-33-36(26)20-4-2-3-7-28-20/h2-7,12-15,30H,8-11H2,1H3
• InChIKey: QKQKXTXMNOAQIU-UHFFFAOYSA-N
• XLogP: 2.28
• TPSA: 135.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.52
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[7-(6-fluoro-3-pyridinyl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(2-pyridin-2-yl-1,2,4-triazol-3-yl)piperazin-1-yl]ethane-1,2-dione?

The IUPAC name of 1-[7-(6-fluoro-3-pyridinyl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(2-pyridin-2-yl-1,2,4-triazol-3-yl)piperazin-1-yl]ethane-1,2-dione (CID 70840767) is 1-[7-(6-fluoro-3-pyridinyl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(2-pyridin-2-yl-1,2,4-triazol-3-yl)piperazin-1-yl]ethane-1,2-dione.

What is the SMILES notation for 1-[7-(6-fluoro-3-pyridinyl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(2-pyridin-2-yl-1,2,4-triazol-3-yl)piperazin-1-yl]ethane-1,2-dione?

The canonical SMILES for 1-[7-(6-fluoro-3-pyridinyl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(2-pyridin-2-yl-1,2,4-triazol-3-yl)piperazin-1-yl]ethane-1,2-dione is COc1cnc(-c2ccc(F)nc2)c2[nH]cc(C(=O)C(=O)N3CCN(c4ncnn4-c4ccccn4)CC3)c12.

What is the InChIKey of 1-[7-(6-fluoro-3-pyridinyl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(2-pyridin-2-yl-1,2,4-triazol-3-yl)piperazin-1-yl]ethane-1,2-dione?

The InChIKey is QKQKXTXMNOAQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN9O3/c1-39-18-14-31-22(16-5-6-19(27)29-12-16)23-21(18)17(13-30-23)24(37)25(38)34-8-10-35(11-9-34)26-32-15-33-36(26)20-4-2-3-7-28-20/h2-7,12-15,30H,8-11H2,1H3.

What are the key properties of 1-[7-(6-fluoro-3-pyridinyl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(2-pyridin-2-yl-1,2,4-triazol-3-yl)piperazin-1-yl]ethane-1,2-dione?

1-[7-(6-fluoro-3-pyridinyl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(2-pyridin-2-yl-1,2,4-triazol-3-yl)piperazin-1-yl]ethane-1,2-dione has a molecular weight of 527.52 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-(6-fluoro-3-pyridinyl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(2-pyridin-2-yl-1,2,4-triazol-3-yl)piperazin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 70840767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).