2-[1-[2-[4-fluoro-6-[4-[[1-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-yl]-hydroxy-phenylmethyl]phenyl]-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-3-yl]-2-oxoacetyl]piperidin-4-yl]-2-phenylacetonitrile

C53H44F2N13O5+ — CID 123361723

About 2-[1-[2-[4-fluoro-6-[4-[[1-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-yl]-hydroxy-phenylmethyl]phenyl]-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-3-yl]-2-oxoacetyl]piperidin-4-yl]-2-phenylacetonitrile

2-[1-[2-[4-fluoro-6-[4-[[1-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-yl]-hydroxy-phenylmethyl]phenyl]-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-3-yl]-2-oxoacetyl]piperidin-4-yl]-2-phenylacetonitrile (PubChem CID 123361723) has the molecular formula C53H44F2N13O5+ and a molecular weight of 981.02 g/mol. Its IUPAC name is 2-[1-[2-[4-fluoro-6-[4-[[1-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-yl]-hydroxy-phenylmethyl]phenyl]-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-3-yl]-2-oxoacetyl]piperidin-4-yl]-2-phenylacetonitrile.

Molecular Properties

• Compound Name: 2-[1-[2-[4-fluoro-6-[4-[[1-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-yl]-hydroxy-phenylmethyl]phenyl]-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-3-yl]-2-oxoacetyl]piperidin-4-yl]-2-phenylacetonitrile
• PubChem CID: 123361723
• Molecular Formula: C53H44F2N13O5+
• Molecular Weight: 981.02 g/mol
• Exact Mass: 980.36
• IUPAC Name: 2-[1-[2-[4-fluoro-6-[4-[[1-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-yl]-hydroxy-phenylmethyl]phenyl]-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-3-yl]-2-oxoacetyl]piperidin-4-yl]-2-phenylacetonitrile
• SMILES: N#CC(c1ccccc1)C1CCN(C(=O)C(=O)c2c[nH]c3c(-n4ccnn4)[n+](-c4ccc(C(O)(c5ccccc5)C5CCN(C(=O)C(=O)c6c[nH]c7c(-n8ccnn8)ncc(F)c67)CC5)cc4)cc(F)c23)CC1
• InChI: InChI=1S/C53H43F2N13O5/c54-41-30-59-49(67-25-19-60-62-67)45-43(41)39(28-57-45)47(69)52(72)65-23-17-36(18-24-65)53(73,34-9-5-2-6-10-34)35-11-13-37(14-12-35)66-31-42(55)44-40(29-58-46(44)50(66)68-26-20-61-63-68)48(70)51(71)64-21-15-33(16-22-64)38(27-56)32-7-3-1-4-8-32/h1-14,19-20,25-26,28-31,33,36,38,73H,15-18,21-24H2,(H,57,59,69)/p+1
• InChIKey: BVJILXIFBNCOLT-UHFFFAOYSA-O
• XLogP: 5.85
• TPSA: 228.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	981.02
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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 2-[1-[2-[4-fluoro-6-[4-[[1-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-yl]-hydroxy-phenylmethyl]phenyl]-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-3-yl]-2-oxoacetyl]piperidin-4-yl]-2-phenylacetonitrile?

The IUPAC name of 2-[1-[2-[4-fluoro-6-[4-[[1-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-yl]-hydroxy-phenylmethyl]phenyl]-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-3-yl]-2-oxoacetyl]piperidin-4-yl]-2-phenylacetonitrile (CID 123361723) is 2-[1-[2-[4-fluoro-6-[4-[[1-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-yl]-hydroxy-phenylmethyl]phenyl]-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-3-yl]-2-oxoacetyl]piperidin-4-yl]-2-phenylacetonitrile.

What is the SMILES notation for 2-[1-[2-[4-fluoro-6-[4-[[1-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-yl]-hydroxy-phenylmethyl]phenyl]-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-3-yl]-2-oxoacetyl]piperidin-4-yl]-2-phenylacetonitrile?

The canonical SMILES for 2-[1-[2-[4-fluoro-6-[4-[[1-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-yl]-hydroxy-phenylmethyl]phenyl]-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-3-yl]-2-oxoacetyl]piperidin-4-yl]-2-phenylacetonitrile is N#CC(c1ccccc1)C1CCN(C(=O)C(=O)c2c[nH]c3c(-n4ccnn4)[n+](-c4ccc(C(O)(c5ccccc5)C5CCN(C(=O)C(=O)c6c[nH]c7c(-n8ccnn8)ncc(F)c67)CC5)cc4)cc(F)c23)CC1.

What is the InChIKey of 2-[1-[2-[4-fluoro-6-[4-[[1-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-yl]-hydroxy-phenylmethyl]phenyl]-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-3-yl]-2-oxoacetyl]piperidin-4-yl]-2-phenylacetonitrile?

The InChIKey is BVJILXIFBNCOLT-UHFFFAOYSA-O. The full InChI is InChI=1S/C53H43F2N13O5/c54-41-30-59-49(67-25-19-60-62-67)45-43(41)39(28-57-45)47(69)52(72)65-23-17-36(18-24-65)53(73,34-9-5-2-6-10-34)35-11-13-37(14-12-35)66-31-42(55)44-40(29-58-46(44)50(66)68-26-20-61-63-68)48(70)51(71)64-21-15-33(16-22-64)38(27-56)32-7-3-1-4-8-32/h1-14,19-20,25-26,28-31,33,36,38,73H,15-18,21-24H2,(H,57,59,69)/p+1.

What are the key properties of 2-[1-[2-[4-fluoro-6-[4-[[1-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-yl]-hydroxy-phenylmethyl]phenyl]-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-3-yl]-2-oxoacetyl]piperidin-4-yl]-2-phenylacetonitrile?

2-[1-[2-[4-fluoro-6-[4-[[1-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-yl]-hydroxy-phenylmethyl]phenyl]-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-3-yl]-2-oxoacetyl]piperidin-4-yl]-2-phenylacetonitrile has a molecular weight of 981.02 g/mol, XLogP of 5.85, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-[4-fluoro-6-[4-[[1-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoacetyl]piperidin-4-yl]-hydroxy-phenylmethyl]phenyl]-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-3-yl]-2-oxoacetyl]piperidin-4-yl]-2-phenylacetonitrile is sourced from PubChem (CID 123361723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).