5-[1-[[3-[4-[[1-[2-(3-carbamoyl-5-pyridazin-4-ylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]methyl]-1H-pyridazin-1-ium-2-id-4-yl]-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]indazole-3-carboxamide

C57H48F2N20O8 — CID 163445731

About 5-[1-[[3-[4-[[1-[2-(3-carbamoyl-5-pyridazin-4-ylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]methyl]-1H-pyridazin-1-ium-2-id-4-yl]-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]indazole-3-carboxamide

5-[1-[[3-[4-[[1-[2-(3-carbamoyl-5-pyridazin-4-ylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]methyl]-1H-pyridazin-1-ium-2-id-4-yl]-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]indazole-3-carboxamide (PubChem CID 163445731) has the molecular formula C57H48F2N20O8 and a molecular weight of 1179.14 g/mol. Its IUPAC name is 5-[1-[[3-[4-[[1-[2-(3-carbamoyl-5-pyridazin-4-ylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]methyl]-1H-pyridazin-1-ium-2-id-4-yl]-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]indazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[1-[[3-[4-[[1-[2-(3-carbamoyl-5-pyridazin-4-ylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]methyl]-1H-pyridazin-1-ium-2-id-4-yl]-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]indazole-3-carboxamide
• PubChem CID: 163445731
• Molecular Formula: C57H48F2N20O8
• Molecular Weight: 1179.14 g/mol
• Exact Mass: 1178.39
• IUPAC Name: 5-[1-[[3-[4-[[1-[2-(3-carbamoyl-5-pyridazin-4-ylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]methyl]-1H-pyridazin-1-ium-2-id-4-yl]-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]indazole-3-carboxamide
• SMILES: Cc1noc(-c2nonc2NC(=O)C2CC(F)CN2C(=O)Cn2nc(C(N)=O)c3cc(C4=C[N-][NH+](Cc5cccc(-c6nc7c(NC(=O)C8CC(F)CN8C(=O)Cn8nc(C(N)=O)c9cc(-c%10ccnnc%10)ccc98)cccc7[nH]6)c5)C=C4)ccc32)n1
• InChI: InChI=1S/C57H48F2N20O8/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/h2-18,21-22,35-36,43-44,75H,19-20,23-27H2,1H3,(H7,60,61,62,63,65,66,67,68,69,70,71,72,73,74,82,83,84,85)
• InChIKey: BCIUAOBFIXMAQE-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 371.48 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1179.14
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 5-[1-[[3-[4-[[1-[2-(3-carbamoyl-5-pyridazin-4-ylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]methyl]-1H-pyridazin-1-ium-2-id-4-yl]-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]indazole-3-carboxamide?

The IUPAC name of 5-[1-[[3-[4-[[1-[2-(3-carbamoyl-5-pyridazin-4-ylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]methyl]-1H-pyridazin-1-ium-2-id-4-yl]-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]indazole-3-carboxamide (CID 163445731) is 5-[1-[[3-[4-[[1-[2-(3-carbamoyl-5-pyridazin-4-ylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]methyl]-1H-pyridazin-1-ium-2-id-4-yl]-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]indazole-3-carboxamide.

What is the SMILES notation for 5-[1-[[3-[4-[[1-[2-(3-carbamoyl-5-pyridazin-4-ylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]methyl]-1H-pyridazin-1-ium-2-id-4-yl]-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]indazole-3-carboxamide?

The canonical SMILES for 5-[1-[[3-[4-[[1-[2-(3-carbamoyl-5-pyridazin-4-ylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]methyl]-1H-pyridazin-1-ium-2-id-4-yl]-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]indazole-3-carboxamide is Cc1noc(-c2nonc2NC(=O)C2CC(F)CN2C(=O)Cn2nc(C(N)=O)c3cc(C4=C[N-][NH+](Cc5cccc(-c6nc7c(NC(=O)C8CC(F)CN8C(=O)Cn8nc(C(N)=O)c9cc(-c%10ccnnc%10)ccc98)cccc7[nH]6)c5)C=C4)ccc32)n1.

What is the InChIKey of 5-[1-[[3-[4-[[1-[2-(3-carbamoyl-5-pyridazin-4-ylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]methyl]-1H-pyridazin-1-ium-2-id-4-yl]-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]indazole-3-carboxamide?

The InChIKey is BCIUAOBFIXMAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H48F2N20O8/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/h2-18,21-22,35-36,43-44,75H,19-20,23-27H2,1H3,(H7,60,61,62,63,65,66,67,68,69,70,71,72,73,74,82,83,84,85).

What are the key properties of 5-[1-[[3-[4-[[1-[2-(3-carbamoyl-5-pyridazin-4-ylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]methyl]-1H-pyridazin-1-ium-2-id-4-yl]-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]indazole-3-carboxamide?

5-[1-[[3-[4-[[1-[2-(3-carbamoyl-5-pyridazin-4-ylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]methyl]-1H-pyridazin-1-ium-2-id-4-yl]-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]indazole-3-carboxamide has a molecular weight of 1179.14 g/mol, XLogP of 3.72, 16 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[[3-[4-[[1-[2-(3-carbamoyl-5-pyridazin-4-ylindazol-1-yl)acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]-1H-benzimidazol-2-yl]phenyl]methyl]-1H-pyridazin-1-ium-2-id-4-yl]-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]indazole-3-carboxamide is sourced from PubChem (CID 163445731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).