1-[7-[5-[ethoxy(hydroxy)methyl]-1H-pyrazol-3-yl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(5-phenyl-1H-pyrazol-4-yl)piperazin-1-yl]ethane-1,2-dione

C28H27FN8O4 — CID 143573606

About 1-[7-[5-[ethoxy(hydroxy)methyl]-1H-pyrazol-3-yl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(5-phenyl-1H-pyrazol-4-yl)piperazin-1-yl]ethane-1,2-dione

1-[7-[5-[ethoxy(hydroxy)methyl]-1H-pyrazol-3-yl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(5-phenyl-1H-pyrazol-4-yl)piperazin-1-yl]ethane-1,2-dione (PubChem CID 143573606) has the molecular formula C28H27FN8O4 and a molecular weight of 558.57 g/mol. Its IUPAC name is 1-[7-[5-[ethoxy(hydroxy)methyl]-1H-pyrazol-3-yl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(5-phenyl-1H-pyrazol-4-yl)piperazin-1-yl]ethane-1,2-dione.

Molecular Properties

• Compound Name: 1-[7-[5-[ethoxy(hydroxy)methyl]-1H-pyrazol-3-yl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(5-phenyl-1H-pyrazol-4-yl)piperazin-1-yl]ethane-1,2-dione
• PubChem CID: 143573606
• Molecular Formula: C28H27FN8O4
• Molecular Weight: 558.57 g/mol
• Exact Mass: 558.21
• IUPAC Name: 1-[7-[5-[ethoxy(hydroxy)methyl]-1H-pyrazol-3-yl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(5-phenyl-1H-pyrazol-4-yl)piperazin-1-yl]ethane-1,2-dione
• SMILES: CCOC(O)c1cc(-c2ncc(F)c3c(C(=O)C(=O)N4CCN(c5cn[nH]c5-c5ccccc5)CC4)c[nH]c23)n[nH]1
• InChI: InChI=1S/C28H27FN8O4/c1-2-41-28(40)20-12-19(33-34-20)24-25-22(18(29)14-31-24)17(13-30-25)26(38)27(39)37-10-8-36(9-11-37)21-15-32-35-23(21)16-6-4-3-5-7-16/h3-7,12-15,28,30,40H,2,8-11H2,1H3,(H,32,35)(H,33,34)
• InChIKey: YQGODSWADBFAMW-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 156.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.57
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[7-[5-[ethoxy(hydroxy)methyl]-1H-pyrazol-3-yl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(5-phenyl-1H-pyrazol-4-yl)piperazin-1-yl]ethane-1,2-dione?

The IUPAC name of 1-[7-[5-[ethoxy(hydroxy)methyl]-1H-pyrazol-3-yl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(5-phenyl-1H-pyrazol-4-yl)piperazin-1-yl]ethane-1,2-dione (CID 143573606) is 1-[7-[5-[ethoxy(hydroxy)methyl]-1H-pyrazol-3-yl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(5-phenyl-1H-pyrazol-4-yl)piperazin-1-yl]ethane-1,2-dione.

What is the SMILES notation for 1-[7-[5-[ethoxy(hydroxy)methyl]-1H-pyrazol-3-yl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(5-phenyl-1H-pyrazol-4-yl)piperazin-1-yl]ethane-1,2-dione?

The canonical SMILES for 1-[7-[5-[ethoxy(hydroxy)methyl]-1H-pyrazol-3-yl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(5-phenyl-1H-pyrazol-4-yl)piperazin-1-yl]ethane-1,2-dione is CCOC(O)c1cc(-c2ncc(F)c3c(C(=O)C(=O)N4CCN(c5cn[nH]c5-c5ccccc5)CC4)c[nH]c23)n[nH]1.

What is the InChIKey of 1-[7-[5-[ethoxy(hydroxy)methyl]-1H-pyrazol-3-yl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(5-phenyl-1H-pyrazol-4-yl)piperazin-1-yl]ethane-1,2-dione?

The InChIKey is YQGODSWADBFAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN8O4/c1-2-41-28(40)20-12-19(33-34-20)24-25-22(18(29)14-31-24)17(13-30-25)26(38)27(39)37-10-8-36(9-11-37)21-15-32-35-23(21)16-6-4-3-5-7-16/h3-7,12-15,28,30,40H,2,8-11H2,1H3,(H,32,35)(H,33,34).

What are the key properties of 1-[7-[5-[ethoxy(hydroxy)methyl]-1H-pyrazol-3-yl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(5-phenyl-1H-pyrazol-4-yl)piperazin-1-yl]ethane-1,2-dione?

1-[7-[5-[ethoxy(hydroxy)methyl]-1H-pyrazol-3-yl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(5-phenyl-1H-pyrazol-4-yl)piperazin-1-yl]ethane-1,2-dione has a molecular weight of 558.57 g/mol, XLogP of 3.04, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[5-[ethoxy(hydroxy)methyl]-1H-pyrazol-3-yl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-(5-phenyl-1H-pyrazol-4-yl)piperazin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 143573606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).