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

C44H47F2N15O6 — CID 123474711

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

1-[4-[4-[[1-[3-[2-[4-(1-aminocyclopentanecarbonyl)piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-4-yl]methyl]cyclohexanecarbonyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (PubChem CID 123474711) has the molecular formula C44H47F2N15O6 and a molecular weight of 919.95 g/mol. Its IUPAC name is 1-[4-[4-[[1-[3-[2-[4-(1-aminocyclopentanecarbonyl)piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-4-yl]methyl]cyclohexanecarbonyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione.

Molecular Properties

• Compound Name: 1-[4-[4-[[1-[3-[2-[4-(1-aminocyclopentanecarbonyl)piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-4-yl]methyl]cyclohexanecarbonyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
• PubChem CID: 123474711
• Molecular Formula: C44H47F2N15O6
• Molecular Weight: 919.95 g/mol
• Exact Mass: 919.38
• IUPAC Name: 1-[4-[4-[[1-[3-[2-[4-(1-aminocyclopentanecarbonyl)piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-4-yl]methyl]cyclohexanecarbonyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
• SMILES: NC1(C(=O)N2CCN(C(=O)C(=O)c3c[nH]c4c(-n5cc(CC6CCC(C(=O)N7CCN(C(=O)C(=O)c8c[nH]c9c(-n%10ccnn%10)ncc(F)c89)CC7)CC6)nn5)ncc(F)c34)CC2)CCCC1
• InChI: InChI=1S/C44H47F2N15O6/c45-30-22-50-38(60-10-9-52-54-60)34-32(30)28(20-48-34)36(62)41(65)57-13-11-56(12-14-57)40(64)26-5-3-25(4-6-26)19-27-24-61(55-53-27)39-35-33(31(46)23-51-39)29(21-49-35)37(63)42(66)58-15-17-59(18-16-58)43(67)44(47)7-1-2-8-44/h9-10,20-26,48-49H,1-8,11-19,47H2
• InChIKey: PBWMQNNLLQDVHI-UHFFFAOYSA-N
• XLogP: 1.91
• TPSA: 260.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	919.95
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[4-[4-[[1-[3-[2-[4-(1-aminocyclopentanecarbonyl)piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-4-yl]methyl]cyclohexanecarbonyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (CID 123474711) is 1-[4-[4-[[1-[3-[2-[4-(1-aminocyclopentanecarbonyl)piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-4-yl]methyl]cyclohexanecarbonyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione.

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

The canonical SMILES for 1-[4-[4-[[1-[3-[2-[4-(1-aminocyclopentanecarbonyl)piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-4-yl]methyl]cyclohexanecarbonyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is NC1(C(=O)N2CCN(C(=O)C(=O)c3c[nH]c4c(-n5cc(CC6CCC(C(=O)N7CCN(C(=O)C(=O)c8c[nH]c9c(-n%10ccnn%10)ncc(F)c89)CC7)CC6)nn5)ncc(F)c34)CC2)CCCC1.

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

The InChIKey is PBWMQNNLLQDVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H47F2N15O6/c45-30-22-50-38(60-10-9-52-54-60)34-32(30)28(20-48-34)36(62)41(65)57-13-11-56(12-14-57)40(64)26-5-3-25(4-6-26)19-27-24-61(55-53-27)39-35-33(31(46)23-51-39)29(21-49-35)37(63)42(66)58-15-17-59(18-16-58)43(67)44(47)7-1-2-8-44/h9-10,20-26,48-49H,1-8,11-19,47H2.

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

1-[4-[4-[[1-[3-[2-[4-(1-aminocyclopentanecarbonyl)piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-4-yl]methyl]cyclohexanecarbonyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione has a molecular weight of 919.95 g/mol, XLogP of 1.91, 10 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[[1-[3-[2-[4-(1-aminocyclopentanecarbonyl)piperazin-1-yl]-2-oxoacetyl]-4-fluoro-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-4-yl]methyl]cyclohexanecarbonyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is sourced from PubChem (CID 123474711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).