1-[7-(5-fluoro-3-pyridinyl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione

C25H21FN10O3 — CID 59511447

About 1-[7-(5-fluoro-3-pyridinyl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione

1-[7-(5-fluoro-3-pyridinyl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione (PubChem CID 59511447) has the molecular formula C25H21FN10O3 and a molecular weight of 528.51 g/mol. Its IUPAC name is 1-[7-(5-fluoro-3-pyridinyl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione.

Molecular Properties

• Compound Name: 1-[7-(5-fluoro-3-pyridinyl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione
• PubChem CID: 59511447
• Molecular Formula: C25H21FN10O3
• Molecular Weight: 528.51 g/mol
• Exact Mass: 528.18
• IUPAC Name: 1-[7-(5-fluoro-3-pyridinyl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione
• SMILES: COc1cnc(-c2cncc(F)c2)c2[nH]cc(C(=O)C(=O)N3CCN(c4nnnn4-c4ccccn4)CC3)c12
• InChI: InChI=1S/C25H21FN10O3/c1-39-18-14-30-21(15-10-16(26)12-27-11-15)22-20(18)17(13-29-22)23(37)24(38)34-6-8-35(9-7-34)25-31-32-33-36(25)19-4-2-3-5-28-19/h2-5,10-14,29H,6-9H2,1H3
• InChIKey: BSFMFIVMKXDTQH-UHFFFAOYSA-N
• XLogP: 1.67
• TPSA: 147.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.51
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[7-(5-fluoro-3-pyridinyl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione (CID 59511447) is 1-[7-(5-fluoro-3-pyridinyl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione.

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

The canonical SMILES for 1-[7-(5-fluoro-3-pyridinyl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione is COc1cnc(-c2cncc(F)c2)c2[nH]cc(C(=O)C(=O)N3CCN(c4nnnn4-c4ccccn4)CC3)c12.

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

The InChIKey is BSFMFIVMKXDTQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN10O3/c1-39-18-14-30-21(15-10-16(26)12-27-11-15)22-20(18)17(13-29-22)23(37)24(38)34-6-8-35(9-7-34)25-31-32-33-36(25)19-4-2-3-5-28-19/h2-5,10-14,29H,6-9H2,1H3.

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

1-[7-(5-fluoro-3-pyridinyl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione has a molecular weight of 528.51 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-(5-fluoro-3-pyridinyl)-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(1-pyridin-2-yltetrazol-5-yl)piperazin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 59511447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).