2-[1-[2-[6-[4-[cyano-[1-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoethyl]diazinan-4-ylidene]methyl]phenyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-3-yl]-2-oxoacetyl]diazinan-4-ylidene]-2-phenylacetonitrile

C48H40FN16O4+ — CID 123488048

About 2-[1-[2-[6-[4-[cyano-[1-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoethyl]diazinan-4-ylidene]methyl]phenyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-3-yl]-2-oxoacetyl]diazinan-4-ylidene]-2-phenylacetonitrile

2-[1-[2-[6-[4-[cyano-[1-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoethyl]diazinan-4-ylidene]methyl]phenyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-3-yl]-2-oxoacetyl]diazinan-4-ylidene]-2-phenylacetonitrile (PubChem CID 123488048) has the molecular formula C48H40FN16O4+ and a molecular weight of 923.95 g/mol. Its IUPAC name is 2-[1-[2-[6-[4-[cyano-[1-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoethyl]diazinan-4-ylidene]methyl]phenyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-3-yl]-2-oxoacetyl]diazinan-4-ylidene]-2-phenylacetonitrile.

Molecular Properties

• Compound Name: 2-[1-[2-[6-[4-[cyano-[1-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoethyl]diazinan-4-ylidene]methyl]phenyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-3-yl]-2-oxoacetyl]diazinan-4-ylidene]-2-phenylacetonitrile
• PubChem CID: 123488048
• Molecular Formula: C48H40FN16O4+
• Molecular Weight: 923.95 g/mol
• Exact Mass: 923.34
• IUPAC Name: 2-[1-[2-[6-[4-[cyano-[1-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoethyl]diazinan-4-ylidene]methyl]phenyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-3-yl]-2-oxoacetyl]diazinan-4-ylidene]-2-phenylacetonitrile
• SMILES: COc1c[n+](-c2ccc(C(C#N)=C3CCN(CC(=O)c4c[nH]c5c(-n6ccnn6)ncc(F)c45)NC3)cc2)c(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCC(=C(C#N)c4ccccc4)CN3)c12
• InChI: InChI=1S/C48H39FN16O4/c1-28-55-27-65(59-28)47-44-42(37(23-53-44)45(67)48(68)64-16-13-32(21-58-64)34(18-50)29-6-4-3-5-7-29)40(69-2)26-62(47)33-10-8-30(9-11-33)35(19-51)31-12-15-61(57-20-31)25-39(66)36-22-52-43-41(36)38(49)24-54-46(43)63-17-14-56-60-63/h3-11,14,17,22-24,26-27,57-58H,12-13,15-16,20-21,25H2,1-2H3,(H,52,54,66)/p+1
• InChIKey: XDITXWUSXPPEFG-UHFFFAOYSA-O
• XLogP: 4.21
• TPSA: 248.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	923.95
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'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-[6-[4-[cyano-[1-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoethyl]diazinan-4-ylidene]methyl]phenyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-3-yl]-2-oxoacetyl]diazinan-4-ylidene]-2-phenylacetonitrile?

The IUPAC name of 2-[1-[2-[6-[4-[cyano-[1-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoethyl]diazinan-4-ylidene]methyl]phenyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-3-yl]-2-oxoacetyl]diazinan-4-ylidene]-2-phenylacetonitrile (CID 123488048) is 2-[1-[2-[6-[4-[cyano-[1-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoethyl]diazinan-4-ylidene]methyl]phenyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-3-yl]-2-oxoacetyl]diazinan-4-ylidene]-2-phenylacetonitrile.

What is the SMILES notation for 2-[1-[2-[6-[4-[cyano-[1-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoethyl]diazinan-4-ylidene]methyl]phenyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-3-yl]-2-oxoacetyl]diazinan-4-ylidene]-2-phenylacetonitrile?

The canonical SMILES for 2-[1-[2-[6-[4-[cyano-[1-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoethyl]diazinan-4-ylidene]methyl]phenyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-3-yl]-2-oxoacetyl]diazinan-4-ylidene]-2-phenylacetonitrile is COc1c[n+](-c2ccc(C(C#N)=C3CCN(CC(=O)c4c[nH]c5c(-n6ccnn6)ncc(F)c45)NC3)cc2)c(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCC(=C(C#N)c4ccccc4)CN3)c12.

What is the InChIKey of 2-[1-[2-[6-[4-[cyano-[1-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoethyl]diazinan-4-ylidene]methyl]phenyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-3-yl]-2-oxoacetyl]diazinan-4-ylidene]-2-phenylacetonitrile?

The InChIKey is XDITXWUSXPPEFG-UHFFFAOYSA-O. The full InChI is InChI=1S/C48H39FN16O4/c1-28-55-27-65(59-28)47-44-42(37(23-53-44)45(67)48(68)64-16-13-32(21-58-64)34(18-50)29-6-4-3-5-7-29)40(69-2)26-62(47)33-10-8-30(9-11-33)35(19-51)31-12-15-61(57-20-31)25-39(66)36-22-52-43-41(36)38(49)24-54-46(43)63-17-14-56-60-63/h3-11,14,17,22-24,26-27,57-58H,12-13,15-16,20-21,25H2,1-2H3,(H,52,54,66)/p+1.

What are the key properties of 2-[1-[2-[6-[4-[cyano-[1-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoethyl]diazinan-4-ylidene]methyl]phenyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-3-yl]-2-oxoacetyl]diazinan-4-ylidene]-2-phenylacetonitrile?

2-[1-[2-[6-[4-[cyano-[1-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoethyl]diazinan-4-ylidene]methyl]phenyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-3-yl]-2-oxoacetyl]diazinan-4-ylidene]-2-phenylacetonitrile has a molecular weight of 923.95 g/mol, XLogP of 4.21, 11 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-[6-[4-[cyano-[1-[2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]-2-oxoethyl]diazinan-4-ylidene]methyl]phenyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-3-yl]-2-oxoacetyl]diazinan-4-ylidene]-2-phenylacetonitrile is sourced from PubChem (CID 123488048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).