1-[4-[[4-fluoro-3-[2-[4-(2-methylpropanoyl)piperazin-1-yl]-2-oxoacetyl]-7-(triazol-1-yl)pyrrolo[2,3-c]pyridin-1-yl]methoxy]-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-hexanoylpiperazin-1-yl)ethane-1,2-dione

C42H47FN14O7 — CID 123444211

About 1-[4-[[4-fluoro-3-[2-[4-(2-methylpropanoyl)piperazin-1-yl]-2-oxoacetyl]-7-(triazol-1-yl)pyrrolo[2,3-c]pyridin-1-yl]methoxy]-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-hexanoylpiperazin-1-yl)ethane-1,2-dione

1-[4-[[4-fluoro-3-[2-[4-(2-methylpropanoyl)piperazin-1-yl]-2-oxoacetyl]-7-(triazol-1-yl)pyrrolo[2,3-c]pyridin-1-yl]methoxy]-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-hexanoylpiperazin-1-yl)ethane-1,2-dione (PubChem CID 123444211) has the molecular formula C42H47FN14O7 and a molecular weight of 878.93 g/mol. Its IUPAC name is 1-[4-[[4-fluoro-3-[2-[4-(2-methylpropanoyl)piperazin-1-yl]-2-oxoacetyl]-7-(triazol-1-yl)pyrrolo[2,3-c]pyridin-1-yl]methoxy]-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-hexanoylpiperazin-1-yl)ethane-1,2-dione.

Molecular Properties

• Compound Name: 1-[4-[[4-fluoro-3-[2-[4-(2-methylpropanoyl)piperazin-1-yl]-2-oxoacetyl]-7-(triazol-1-yl)pyrrolo[2,3-c]pyridin-1-yl]methoxy]-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-hexanoylpiperazin-1-yl)ethane-1,2-dione
• PubChem CID: 123444211
• Molecular Formula: C42H47FN14O7
• Molecular Weight: 878.93 g/mol
• Exact Mass: 878.37
• IUPAC Name: 1-[4-[[4-fluoro-3-[2-[4-(2-methylpropanoyl)piperazin-1-yl]-2-oxoacetyl]-7-(triazol-1-yl)pyrrolo[2,3-c]pyridin-1-yl]methoxy]-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-hexanoylpiperazin-1-yl)ethane-1,2-dione
• SMILES: CCCCCC(=O)N1CCN(C(=O)C(=O)c2c[nH]c3c(-n4cnc(C)n4)ncc(OCn4cc(C(=O)C(=O)N5CCN(C(=O)C(C)C)CC5)c5c(F)cnc(-n6ccnn6)c54)c23)CC1
• InChI: InChI=1S/C42H47FN14O7/c1-5-6-7-8-31(58)51-11-13-53(14-12-51)41(62)36(59)27-19-44-34-33(27)30(21-46-38(34)57-23-47-26(4)49-57)64-24-55-22-28(32-29(43)20-45-39(35(32)55)56-10-9-48-50-56)37(60)42(63)54-17-15-52(16-18-54)40(61)25(2)3/h9-10,19-23,25,44H,5-8,11-18,24H2,1-4H3
• InChIKey: CWTCQFBSDLNVPD-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 232.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	878.93
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[4-[[4-fluoro-3-[2-[4-(2-methylpropanoyl)piperazin-1-yl]-2-oxoacetyl]-7-(triazol-1-yl)pyrrolo[2,3-c]pyridin-1-yl]methoxy]-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-hexanoylpiperazin-1-yl)ethane-1,2-dione (CID 123444211) is 1-[4-[[4-fluoro-3-[2-[4-(2-methylpropanoyl)piperazin-1-yl]-2-oxoacetyl]-7-(triazol-1-yl)pyrrolo[2,3-c]pyridin-1-yl]methoxy]-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-hexanoylpiperazin-1-yl)ethane-1,2-dione.

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

The canonical SMILES for 1-[4-[[4-fluoro-3-[2-[4-(2-methylpropanoyl)piperazin-1-yl]-2-oxoacetyl]-7-(triazol-1-yl)pyrrolo[2,3-c]pyridin-1-yl]methoxy]-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-hexanoylpiperazin-1-yl)ethane-1,2-dione is CCCCCC(=O)N1CCN(C(=O)C(=O)c2c[nH]c3c(-n4cnc(C)n4)ncc(OCn4cc(C(=O)C(=O)N5CCN(C(=O)C(C)C)CC5)c5c(F)cnc(-n6ccnn6)c54)c23)CC1.

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

The InChIKey is CWTCQFBSDLNVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47FN14O7/c1-5-6-7-8-31(58)51-11-13-53(14-12-51)41(62)36(59)27-19-44-34-33(27)30(21-46-38(34)57-23-47-26(4)49-57)64-24-55-22-28(32-29(43)20-45-39(35(32)55)56-10-9-48-50-56)37(60)42(63)54-17-15-52(16-18-54)40(61)25(2)3/h9-10,19-23,25,44H,5-8,11-18,24H2,1-4H3.

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

1-[4-[[4-fluoro-3-[2-[4-(2-methylpropanoyl)piperazin-1-yl]-2-oxoacetyl]-7-(triazol-1-yl)pyrrolo[2,3-c]pyridin-1-yl]methoxy]-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-hexanoylpiperazin-1-yl)ethane-1,2-dione has a molecular weight of 878.93 g/mol, XLogP of 2.50, 14 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[4-fluoro-3-[2-[4-(2-methylpropanoyl)piperazin-1-yl]-2-oxoacetyl]-7-(triazol-1-yl)pyrrolo[2,3-c]pyridin-1-yl]methoxy]-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-(4-hexanoylpiperazin-1-yl)ethane-1,2-dione is sourced from PubChem (CID 123444211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).