1-[7-[5-[2-[[1-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-yl]-hydroxy-phenylmethyl]-3-methylimidazol-4-yl]-3-methyl-1,2,4-triazol-1-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[hydroxy-(1-methylimidazol-2-yl)-phenylmethyl]piperidin-1-yl]ethane-1,2-dione

C56H53FN16O7 — CID 163667392

About 1-[7-[5-[2-[[1-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-yl]-hydroxy-phenylmethyl]-3-methylimidazol-4-yl]-3-methyl-1,2,4-triazol-1-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[hydroxy-(1-methylimidazol-2-yl)-phenylmethyl]piperidin-1-yl]ethane-1,2-dione

1-[7-[5-[2-[[1-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-yl]-hydroxy-phenylmethyl]-3-methylimidazol-4-yl]-3-methyl-1,2,4-triazol-1-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[hydroxy-(1-methylimidazol-2-yl)-phenylmethyl]piperidin-1-yl]ethane-1,2-dione (PubChem CID 163667392) has the molecular formula C56H53FN16O7 and a molecular weight of 1081.14 g/mol. Its IUPAC name is 1-[7-[5-[2-[[1-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-yl]-hydroxy-phenylmethyl]-3-methylimidazol-4-yl]-3-methyl-1,2,4-triazol-1-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[hydroxy-(1-methylimidazol-2-yl)-phenylmethyl]piperidin-1-yl]ethane-1,2-dione.

Molecular Properties

• Compound Name: 1-[7-[5-[2-[[1-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-yl]-hydroxy-phenylmethyl]-3-methylimidazol-4-yl]-3-methyl-1,2,4-triazol-1-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[hydroxy-(1-methylimidazol-2-yl)-phenylmethyl]piperidin-1-yl]ethane-1,2-dione
• PubChem CID: 163667392
• Molecular Formula: C56H53FN16O7
• Molecular Weight: 1081.14 g/mol
• Exact Mass: 1080.43
• IUPAC Name: 1-[7-[5-[2-[[1-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-yl]-hydroxy-phenylmethyl]-3-methylimidazol-4-yl]-3-methyl-1,2,4-triazol-1-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[hydroxy-(1-methylimidazol-2-yl)-phenylmethyl]piperidin-1-yl]ethane-1,2-dione
• SMILES: COc1cnc(-n2nc(C)nc2-c2cnc(C(O)(c3ccccc3)C3CCN(C(=O)C(=O)c4c[nH]c5c(-n6ccnn6)ncc(F)c45)CC3)n2C)c2[nH]cc(C(=O)C(=O)N3CCC(C(O)(c4ccccc4)c4nccn4C)CC3)c12
• InChI: InChI=1S/C56H53FN16O7/c1-32-65-48(73(66-32)50-45-43(41(80-4)31-62-50)38(28-60-45)47(75)52(77)71-21-15-35(16-22-71)55(78,33-11-7-5-8-12-33)53-58-19-25-68(53)2)40-30-63-54(69(40)3)56(79,34-13-9-6-10-14-34)36-17-23-70(24-18-36)51(76)46(74)37-27-59-44-42(37)39(57)29-61-49(44)72-26-20-64-67-72/h5-14,19-20,25-31,35-36,59-60,78-79H,15-18,21-24H2,1-4H3
• InChIKey: IZQWWGSUIGYYCZ-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 278.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 14
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1081.14
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[7-[5-[2-[[1-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-yl]-hydroxy-phenylmethyl]-3-methylimidazol-4-yl]-3-methyl-1,2,4-triazol-1-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[hydroxy-(1-methylimidazol-2-yl)-phenylmethyl]piperidin-1-yl]ethane-1,2-dione?

The IUPAC name of 1-[7-[5-[2-[[1-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-yl]-hydroxy-phenylmethyl]-3-methylimidazol-4-yl]-3-methyl-1,2,4-triazol-1-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[hydroxy-(1-methylimidazol-2-yl)-phenylmethyl]piperidin-1-yl]ethane-1,2-dione (CID 163667392) is 1-[7-[5-[2-[[1-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-yl]-hydroxy-phenylmethyl]-3-methylimidazol-4-yl]-3-methyl-1,2,4-triazol-1-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[hydroxy-(1-methylimidazol-2-yl)-phenylmethyl]piperidin-1-yl]ethane-1,2-dione.

What is the SMILES notation for 1-[7-[5-[2-[[1-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-yl]-hydroxy-phenylmethyl]-3-methylimidazol-4-yl]-3-methyl-1,2,4-triazol-1-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[hydroxy-(1-methylimidazol-2-yl)-phenylmethyl]piperidin-1-yl]ethane-1,2-dione?

The canonical SMILES for 1-[7-[5-[2-[[1-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-yl]-hydroxy-phenylmethyl]-3-methylimidazol-4-yl]-3-methyl-1,2,4-triazol-1-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[hydroxy-(1-methylimidazol-2-yl)-phenylmethyl]piperidin-1-yl]ethane-1,2-dione is COc1cnc(-n2nc(C)nc2-c2cnc(C(O)(c3ccccc3)C3CCN(C(=O)C(=O)c4c[nH]c5c(-n6ccnn6)ncc(F)c45)CC3)n2C)c2[nH]cc(C(=O)C(=O)N3CCC(C(O)(c4ccccc4)c4nccn4C)CC3)c12.

What is the InChIKey of 1-[7-[5-[2-[[1-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-yl]-hydroxy-phenylmethyl]-3-methylimidazol-4-yl]-3-methyl-1,2,4-triazol-1-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[hydroxy-(1-methylimidazol-2-yl)-phenylmethyl]piperidin-1-yl]ethane-1,2-dione?

The InChIKey is IZQWWGSUIGYYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H53FN16O7/c1-32-65-48(73(66-32)50-45-43(41(80-4)31-62-50)38(28-60-45)47(75)52(77)71-21-15-35(16-22-71)55(78,33-11-7-5-8-12-33)53-58-19-25-68(53)2)40-30-63-54(69(40)3)56(79,34-13-9-6-10-14-34)36-17-23-70(24-18-36)51(76)46(74)37-27-59-44-42(37)39(57)29-61-49(44)72-26-20-64-67-72/h5-14,19-20,25-31,35-36,59-60,78-79H,15-18,21-24H2,1-4H3.

What are the key properties of 1-[7-[5-[2-[[1-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-yl]-hydroxy-phenylmethyl]-3-methylimidazol-4-yl]-3-methyl-1,2,4-triazol-1-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[hydroxy-(1-methylimidazol-2-yl)-phenylmethyl]piperidin-1-yl]ethane-1,2-dione?

1-[7-[5-[2-[[1-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-yl]-hydroxy-phenylmethyl]-3-methylimidazol-4-yl]-3-methyl-1,2,4-triazol-1-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[hydroxy-(1-methylimidazol-2-yl)-phenylmethyl]piperidin-1-yl]ethane-1,2-dione has a molecular weight of 1081.14 g/mol, XLogP of 4.91, 14 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[5-[2-[[1-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-yl]-hydroxy-phenylmethyl]-3-methylimidazol-4-yl]-3-methyl-1,2,4-triazol-1-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-[4-[hydroxy-(1-methylimidazol-2-yl)-phenylmethyl]piperidin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 163667392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).