1-[2-[2-[[2-[3-[[4-[3-carbamoyl-1-[2-[4-fluoro-2-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1,2,5-oxadiazol-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyridazin-1-ium-1-yl]methyl]phenyl]-1H-benzimidazol-4-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide

C57H47F2N20O8+ — CID 123517016

About 1-[2-[2-[[2-[3-[[4-[3-carbamoyl-1-[2-[4-fluoro-2-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1,2,5-oxadiazol-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyridazin-1-ium-1-yl]methyl]phenyl]-1H-benzimidazol-4-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide

1-[2-[2-[[2-[3-[[4-[3-carbamoyl-1-[2-[4-fluoro-2-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1,2,5-oxadiazol-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyridazin-1-ium-1-yl]methyl]phenyl]-1H-benzimidazol-4-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide (PubChem CID 123517016) has the molecular formula C57H47F2N20O8+ and a molecular weight of 1178.13 g/mol. Its IUPAC name is 1-[2-[2-[[2-[3-[[4-[3-carbamoyl-1-[2-[4-fluoro-2-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1,2,5-oxadiazol-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyridazin-1-ium-1-yl]methyl]phenyl]-1H-benzimidazol-4-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[2-[[2-[3-[[4-[3-carbamoyl-1-[2-[4-fluoro-2-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1,2,5-oxadiazol-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyridazin-1-ium-1-yl]methyl]phenyl]-1H-benzimidazol-4-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
• PubChem CID: 123517016
• Molecular Formula: C57H47F2N20O8+
• Molecular Weight: 1178.13 g/mol
• Exact Mass: 1177.38
• IUPAC Name: 1-[2-[2-[[2-[3-[[4-[3-carbamoyl-1-[2-[4-fluoro-2-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1,2,5-oxadiazol-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyridazin-1-ium-1-yl]methyl]phenyl]-1H-benzimidazol-4-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
• SMILES: Cc1noc(-c2nonc2NC(=O)C2CC(F)CN2C(=O)Cn2nc(C(N)=O)c3cc(-c4cc[n+](Cc5cccc(-c6nc7c(NC(=O)C8CC(F)CN8C(=O)Cn8nc(C(N)=O)c9cc(-c%10ccnnc%10)ccc98)cccc7[nH]6)c5)nc4)ccc32)n1
• InChI: InChI=1S/C57H46F2N20O8/c1-28-65-57(86-72-28)50-54(74-87-73-50)69-56(85)44-20-36(59)25-77(44)46(81)27-79-42-11-9-31(18-38(42)48(71-79)52(61)83)34-13-15-75(64-22-34)23-29-4-2-5-32(16-29)53-66-39-6-3-7-40(49(39)68-53)67-55(84)43-19-35(58)24-76(43)45(80)26-78-41-10-8-30(33-12-14-62-63-21-33)17-37(41)47(70-78)51(60)82/h2-18,21-22,35-36,43-44,64H,19-20,23-27H2,1H3,(H5,60,61,69,74,82,83,85)/p+1
• InChIKey: RUOZMRHNWFOFGQ-UHFFFAOYSA-O
• XLogP: 3.88
• TPSA: 369.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1178.13
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[[2-[3-[[4-[3-carbamoyl-1-[2-[4-fluoro-2-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1,2,5-oxadiazol-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyridazin-1-ium-1-yl]methyl]phenyl]-1H-benzimidazol-4-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?

The IUPAC name of 1-[2-[2-[[2-[3-[[4-[3-carbamoyl-1-[2-[4-fluoro-2-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1,2,5-oxadiazol-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyridazin-1-ium-1-yl]methyl]phenyl]-1H-benzimidazol-4-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide (CID 123517016) is 1-[2-[2-[[2-[3-[[4-[3-carbamoyl-1-[2-[4-fluoro-2-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1,2,5-oxadiazol-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyridazin-1-ium-1-yl]methyl]phenyl]-1H-benzimidazol-4-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide.

What is the SMILES notation for 1-[2-[2-[[2-[3-[[4-[3-carbamoyl-1-[2-[4-fluoro-2-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1,2,5-oxadiazol-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyridazin-1-ium-1-yl]methyl]phenyl]-1H-benzimidazol-4-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?

The canonical SMILES for 1-[2-[2-[[2-[3-[[4-[3-carbamoyl-1-[2-[4-fluoro-2-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1,2,5-oxadiazol-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyridazin-1-ium-1-yl]methyl]phenyl]-1H-benzimidazol-4-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide is Cc1noc(-c2nonc2NC(=O)C2CC(F)CN2C(=O)Cn2nc(C(N)=O)c3cc(-c4cc[n+](Cc5cccc(-c6nc7c(NC(=O)C8CC(F)CN8C(=O)Cn8nc(C(N)=O)c9cc(-c%10ccnnc%10)ccc98)cccc7[nH]6)c5)nc4)ccc32)n1.

What is the InChIKey of 1-[2-[2-[[2-[3-[[4-[3-carbamoyl-1-[2-[4-fluoro-2-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1,2,5-oxadiazol-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyridazin-1-ium-1-yl]methyl]phenyl]-1H-benzimidazol-4-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?

The InChIKey is RUOZMRHNWFOFGQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C57H46F2N20O8/c1-28-65-57(86-72-28)50-54(74-87-73-50)69-56(85)44-20-36(59)25-77(44)46(81)27-79-42-11-9-31(18-38(42)48(71-79)52(61)83)34-13-15-75(64-22-34)23-29-4-2-5-32(16-29)53-66-39-6-3-7-40(49(39)68-53)67-55(84)43-19-35(58)24-76(43)45(80)26-78-41-10-8-30(33-12-14-62-63-21-33)17-37(41)47(70-78)51(60)82/h2-18,21-22,35-36,43-44,64H,19-20,23-27H2,1H3,(H5,60,61,69,74,82,83,85)/p+1.

What are the key properties of 1-[2-[2-[[2-[3-[[4-[3-carbamoyl-1-[2-[4-fluoro-2-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1,2,5-oxadiazol-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyridazin-1-ium-1-yl]methyl]phenyl]-1H-benzimidazol-4-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?

1-[2-[2-[[2-[3-[[4-[3-carbamoyl-1-[2-[4-fluoro-2-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1,2,5-oxadiazol-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyridazin-1-ium-1-yl]methyl]phenyl]-1H-benzimidazol-4-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide has a molecular weight of 1178.13 g/mol, XLogP of 3.88, 16 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[[2-[3-[[4-[3-carbamoyl-1-[2-[4-fluoro-2-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1,2,5-oxadiazol-3-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyridazin-1-ium-1-yl]methyl]phenyl]-1H-benzimidazol-4-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide is sourced from PubChem (CID 123517016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).