1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(1R,4R)-5-(1-phenyltetrazol-5-yl)-2,5-diazabicyclo[2.2.2]octan-2-yl]ethane-1,2-dione

C24H20FN11O2 — CID 59511202

About 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(1R,4R)-5-(1-phenyltetrazol-5-yl)-2,5-diazabicyclo[2.2.2]octan-2-yl]ethane-1,2-dione

1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(1R,4R)-5-(1-phenyltetrazol-5-yl)-2,5-diazabicyclo[2.2.2]octan-2-yl]ethane-1,2-dione (PubChem CID 59511202) has the molecular formula C24H20FN11O2 and a molecular weight of 513.50 g/mol. Its IUPAC name is 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(1R,4R)-5-(1-phenyltetrazol-5-yl)-2,5-diazabicyclo[2.2.2]octan-2-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-[(1R,4R)-5-(1-phenyltetrazol-5-yl)-2,5-diazabicyclo[2.2.2]octan-2-yl]ethane-1,2-dione
• PubChem CID: 59511202
• Molecular Formula: C24H20FN11O2
• Molecular Weight: 513.50 g/mol
• Exact Mass: 513.18
• IUPAC Name: 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(1R,4R)-5-(1-phenyltetrazol-5-yl)-2,5-diazabicyclo[2.2.2]octan-2-yl]ethane-1,2-dione
• SMILES: O=C(C(=O)N1C[C@H]2CC[C@@H]1CN2c1nnnn1-c1ccccc1)c1c[nH]c2c(-n3ccnn3)ncc(F)c12
• InChI: InChI=1S/C24H20FN11O2/c25-18-11-27-22(35-9-8-28-31-35)20-19(18)17(10-26-20)21(37)23(38)33-12-16-7-6-15(33)13-34(16)24-29-30-32-36(24)14-4-2-1-3-5-14/h1-5,8-11,15-16,26H,6-7,12-13H2/t15-,16-/m1/s1
• InChIKey: ZWIVGFCLSGVSJI-HZPDHXFCSA-N
• XLogP: 1.32
• TPSA: 143.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.50
LogP ≤ 5	1.32
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-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(1R,4R)-5-(1-phenyltetrazol-5-yl)-2,5-diazabicyclo[2.2.2]octan-2-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-[(1R,4R)-5-(1-phenyltetrazol-5-yl)-2,5-diazabicyclo[2.2.2]octan-2-yl]ethane-1,2-dione (CID 59511202) is 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(1R,4R)-5-(1-phenyltetrazol-5-yl)-2,5-diazabicyclo[2.2.2]octan-2-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-[(1R,4R)-5-(1-phenyltetrazol-5-yl)-2,5-diazabicyclo[2.2.2]octan-2-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-[(1R,4R)-5-(1-phenyltetrazol-5-yl)-2,5-diazabicyclo[2.2.2]octan-2-yl]ethane-1,2-dione is O=C(C(=O)N1C[C@H]2CC[C@@H]1CN2c1nnnn1-c1ccccc1)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-[(1R,4R)-5-(1-phenyltetrazol-5-yl)-2,5-diazabicyclo[2.2.2]octan-2-yl]ethane-1,2-dione?

The InChIKey is ZWIVGFCLSGVSJI-HZPDHXFCSA-N. The full InChI is InChI=1S/C24H20FN11O2/c25-18-11-27-22(35-9-8-28-31-35)20-19(18)17(10-26-20)21(37)23(38)33-12-16-7-6-15(33)13-34(16)24-29-30-32-36(24)14-4-2-1-3-5-14/h1-5,8-11,15-16,26H,6-7,12-13H2/t15-,16-/m1/s1.

What are the key properties of 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(1R,4R)-5-(1-phenyltetrazol-5-yl)-2,5-diazabicyclo[2.2.2]octan-2-yl]ethane-1,2-dione?

1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[(1R,4R)-5-(1-phenyltetrazol-5-yl)-2,5-diazabicyclo[2.2.2]octan-2-yl]ethane-1,2-dione has a molecular weight of 513.50 g/mol, XLogP of 1.32, 5 rotatable bonds, 1 hydrogen bond donors, and 11 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-[(1R,4R)-5-(1-phenyltetrazol-5-yl)-2,5-diazabicyclo[2.2.2]octan-2-yl]ethane-1,2-dione is sourced from PubChem (CID 59511202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).