1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[hydroxy-[1-[[3-[2-[4-[hydroxy-(1-methylimidazol-2-yl)-phenylmethyl]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-6-yl]methyl]imidazol-2-yl]-phenylmethyl]piperidin-1-yl]ethane-1,2-dione

C56H54FN16O7+ — CID 123642984

About 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[hydroxy-[1-[[3-[2-[4-[hydroxy-(1-methylimidazol-2-yl)-phenylmethyl]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-6-yl]methyl]imidazol-2-yl]-phenylmethyl]piperidin-1-yl]ethane-1,2-dione

1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[hydroxy-[1-[[3-[2-[4-[hydroxy-(1-methylimidazol-2-yl)-phenylmethyl]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-6-yl]methyl]imidazol-2-yl]-phenylmethyl]piperidin-1-yl]ethane-1,2-dione (PubChem CID 123642984) has the molecular formula C56H54FN16O7+ and a molecular weight of 1082.15 g/mol. Its IUPAC name is 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[hydroxy-[1-[[3-[2-[4-[hydroxy-(1-methylimidazol-2-yl)-phenylmethyl]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-6-yl]methyl]imidazol-2-yl]-phenylmethyl]piperidin-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-[hydroxy-[1-[[3-[2-[4-[hydroxy-(1-methylimidazol-2-yl)-phenylmethyl]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-6-yl]methyl]imidazol-2-yl]-phenylmethyl]piperidin-1-yl]ethane-1,2-dione
• PubChem CID: 123642984
• Molecular Formula: C56H54FN16O7+
• Molecular Weight: 1082.15 g/mol
• Exact Mass: 1081.43
• IUPAC Name: 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[hydroxy-[1-[[3-[2-[4-[hydroxy-(1-methylimidazol-2-yl)-phenylmethyl]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-6-yl]methyl]imidazol-2-yl]-phenylmethyl]piperidin-1-yl]ethane-1,2-dione
• SMILES: COc1c[n+](Cn2ccnc2C(O)(c2ccccc2)C2CCN(C(=O)C(=O)c3c[nH]c4c(-n5ccnn5)ncc(F)c34)CC2)c(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCC(C(O)(c4ccccc4)c4nccn4C)CC3)c12
• InChI: InChI=1S/C56H53FN16O7/c1-34-63-32-73(65-34)50-46-44(40(29-61-46)48(75)52(77)69-21-14-37(15-22-69)55(78,35-10-6-4-7-11-35)53-58-18-25-67(53)2)42(80-3)31-71(50)33-70-26-19-59-54(70)56(79,36-12-8-5-9-13-36)38-16-23-68(24-17-38)51(76)47(74)39-28-60-45-43(39)41(57)30-62-49(45)72-27-20-64-66-72/h4-13,18-20,25-32,37-38,78-79H,14-17,21-24,33H2,1-3H3,(H,60,62,74)/p+1
• InChIKey: MBPUWLBRTRWWMA-UHFFFAOYSA-O
• XLogP: 4.10
• TPSA: 269.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1082.15
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', '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-[hydroxy-[1-[[3-[2-[4-[hydroxy-(1-methylimidazol-2-yl)-phenylmethyl]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-6-yl]methyl]imidazol-2-yl]-phenylmethyl]piperidin-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-[hydroxy-[1-[[3-[2-[4-[hydroxy-(1-methylimidazol-2-yl)-phenylmethyl]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-6-yl]methyl]imidazol-2-yl]-phenylmethyl]piperidin-1-yl]ethane-1,2-dione (CID 123642984) is 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[hydroxy-[1-[[3-[2-[4-[hydroxy-(1-methylimidazol-2-yl)-phenylmethyl]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-6-yl]methyl]imidazol-2-yl]-phenylmethyl]piperidin-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-[hydroxy-[1-[[3-[2-[4-[hydroxy-(1-methylimidazol-2-yl)-phenylmethyl]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-6-yl]methyl]imidazol-2-yl]-phenylmethyl]piperidin-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-[hydroxy-[1-[[3-[2-[4-[hydroxy-(1-methylimidazol-2-yl)-phenylmethyl]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-6-yl]methyl]imidazol-2-yl]-phenylmethyl]piperidin-1-yl]ethane-1,2-dione is COc1c[n+](Cn2ccnc2C(O)(c2ccccc2)C2CCN(C(=O)C(=O)c3c[nH]c4c(-n5ccnn5)ncc(F)c34)CC2)c(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCC(C(O)(c4ccccc4)c4nccn4C)CC3)c12.

What is the InChIKey of 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[hydroxy-[1-[[3-[2-[4-[hydroxy-(1-methylimidazol-2-yl)-phenylmethyl]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-6-yl]methyl]imidazol-2-yl]-phenylmethyl]piperidin-1-yl]ethane-1,2-dione?

The InChIKey is MBPUWLBRTRWWMA-UHFFFAOYSA-O. The full InChI is InChI=1S/C56H53FN16O7/c1-34-63-32-73(65-34)50-46-44(40(29-61-46)48(75)52(77)69-21-14-37(15-22-69)55(78,35-10-6-4-7-11-35)53-58-18-25-67(53)2)42(80-3)31-71(50)33-70-26-19-59-54(70)56(79,36-12-8-5-9-13-36)38-16-23-68(24-17-38)51(76)47(74)39-28-60-45-43(39)41(57)30-62-49(45)72-27-20-64-66-72/h4-13,18-20,25-32,37-38,78-79H,14-17,21-24,33H2,1-3H3,(H,60,62,74)/p+1.

What are the key properties of 1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[hydroxy-[1-[[3-[2-[4-[hydroxy-(1-methylimidazol-2-yl)-phenylmethyl]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-6-yl]methyl]imidazol-2-yl]-phenylmethyl]piperidin-1-yl]ethane-1,2-dione?

1-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[hydroxy-[1-[[3-[2-[4-[hydroxy-(1-methylimidazol-2-yl)-phenylmethyl]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-6-yl]methyl]imidazol-2-yl]-phenylmethyl]piperidin-1-yl]ethane-1,2-dione has a molecular weight of 1082.15 g/mol, XLogP of 4.10, 15 rotatable bonds, 4 hydrogen bond donors, and 18 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-[hydroxy-[1-[[3-[2-[4-[hydroxy-(1-methylimidazol-2-yl)-phenylmethyl]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-6-yl]methyl]imidazol-2-yl]-phenylmethyl]piperidin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 123642984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).