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

C18H18FN7O4 — CID 57378122

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

1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(2-methoxyacetyl)piperazin-1-yl]ethane-1,2-dione (PubChem CID 57378122) has the molecular formula C18H18FN7O4 and a molecular weight of 415.39 g/mol. Its IUPAC name is 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(2-methoxyacetyl)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-(2-methoxyacetyl)piperazin-1-yl]ethane-1,2-dione
• PubChem CID: 57378122
• Molecular Formula: C18H18FN7O4
• Molecular Weight: 415.39 g/mol
• Exact Mass: 415.14
• IUPAC Name: 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(2-methoxyacetyl)piperazin-1-yl]ethane-1,2-dione
• SMILES: COCC(=O)N1CCN(C(=O)C(=O)c2c[nH]c3c(-n4ccnn4)ncc(F)c23)CC1
• InChI: InChI=1S/C18H18FN7O4/c1-30-10-13(27)24-4-6-25(7-5-24)18(29)16(28)11-8-20-15-14(11)12(19)9-21-17(15)26-3-2-22-23-26/h2-3,8-9,20H,4-7,10H2,1H3
• InChIKey: UOPSAXNRVMEVFD-UHFFFAOYSA-N
• XLogP: -0.22
• TPSA: 126.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.39
LogP ≤ 5	-0.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(2-methoxyacetyl)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-(2-methoxyacetyl)piperazin-1-yl]ethane-1,2-dione (CID 57378122) is 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(2-methoxyacetyl)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-(2-methoxyacetyl)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-(2-methoxyacetyl)piperazin-1-yl]ethane-1,2-dione is COCC(=O)N1CCN(C(=O)C(=O)c2c[nH]c3c(-n4ccnn4)ncc(F)c23)CC1.

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

The InChIKey is UOPSAXNRVMEVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN7O4/c1-30-10-13(27)24-4-6-25(7-5-24)18(29)16(28)11-8-20-15-14(11)12(19)9-21-17(15)26-3-2-22-23-26/h2-3,8-9,20H,4-7,10H2,1H3.

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

1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(2-methoxyacetyl)piperazin-1-yl]ethane-1,2-dione has a molecular weight of 415.39 g/mol, XLogP of -0.22, 5 rotatable bonds, 1 hydrogen bond donors, and 8 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-(2-methoxyacetyl)piperazin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 57378122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).