5-[1-[5-[3-carbamoyl-1-[2-[2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-4-pyridinyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyridazin-3-yl]pyridazin-1-ium-4-yl]-1-[2-[4-fluoro-2-[[2-(5-methyl-3-oxopyrazolidin-1-yl)-3-pyridinyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide

C₆₂H₅₈F₂N₁₉O₇+ — CID 123927541

About 5-[1-[5-[3-carbamoyl-1-[2-[2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-4-pyridinyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyridazin-3-yl]pyridazin-1-ium-4-yl]-1-[2-[4-fluoro-2-[[2-(5-methyl-3-oxopyrazolidin-1-yl)-3-pyridinyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide

5-[1-[5-[3-carbamoyl-1-[2-[2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-4-pyridinyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyridazin-3-yl]pyridazin-1-ium-4-yl]-1-[2-[4-fluoro-2-[[2-(5-methyl-3-oxopyrazolidin-1-yl)-3-pyridinyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 123927541) has the molecular formula C₆₂H₅₈F₂N₁₉O₇+ and a molecular weight of 1219.27 g/mol. Its IUPAC name is 5-[1-[5-[3-carbamoyl-1-[2-[2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-4-pyridinyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyridazin-3-yl]pyridazin-1-ium-4-yl]-1-[2-[4-fluoro-2-[[2-(5-methyl-3-oxopyrazolidin-1-yl)-3-pyridinyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[1-[5-[3-carbamoyl-1-[2-[2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-4-pyridinyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyridazin-3-yl]pyridazin-1-ium-4-yl]-1-[2-[4-fluoro-2-[[2-(5-methyl-3-oxopyrazolidin-1-yl)-3-pyridinyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
• PubChem CID: 123927541
• Molecular Formula: C₆₂H₅₈F₂N₁₉O₇+
• Molecular Weight: 1219.27 g/mol
• Exact Mass: 1218.47
• IUPAC Name: 5-[1-[5-[3-carbamoyl-1-[2-[2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-4-pyridinyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyridazin-3-yl]pyridazin-1-ium-4-yl]-1-[2-[4-fluoro-2-[[2-(5-methyl-3-oxopyrazolidin-1-yl)-3-pyridinyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
• SMILES: Cc1cc(NC(=O)C2CC(F)CN2C(=O)Cn2nc(C(N)=O)c3cc(-c4cnnc(-[n+]5ccc(-c6ccc7c(c6)c(C(N)=O)nn7CC(=O)N6CC(F)CC6C(=O)Nc6cccnc6N6NC(=O)CC6C)cn5)c4)ccc32)cc(N2CCc3ccccc3C2)n1
• InChI: InChI=1S/C62H57F2N19O7/c1-33-18-43(25-51(70-33)77-16-13-35-6-3-4-7-39(35)28-77)71-61(89)49-23-41(63)29-78(49)54(85)31-82-48-12-10-37(21-45(48)57(76-82)59(66)88)40-22-52(73-68-26-40)80-17-14-38(27-69-80)36-9-11-47-44(20-36)56(58(65)87)75-81(47)32-55(86)79-30-42(64)24-50(79)62(90)72-46-8-5-15-67-60(46)83-34(2)19-53(84)74-83/h3-12,14-15,17-18,20-22,25-27,34,41-42,49-50H,13,16,19,23-24,28-32H2,1-2H3,(H6-,65,66,70,71,72,74,84,87,88,89,90)/p+1
• InChIKey: AXRWCKFYIDRVGW-UHFFFAOYSA-O
• XLogP: 3.83
• TPSA: 324.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1219.27
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[1-[5-[3-carbamoyl-1-[2-[2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-4-pyridinyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyridazin-3-yl]pyridazin-1-ium-4-yl]-1-[2-[4-fluoro-2-[[2-(5-methyl-3-oxopyrazolidin-1-yl)-3-pyridinyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?

The IUPAC name of 5-[1-[5-[3-carbamoyl-1-[2-[2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-4-pyridinyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyridazin-3-yl]pyridazin-1-ium-4-yl]-1-[2-[4-fluoro-2-[[2-(5-methyl-3-oxopyrazolidin-1-yl)-3-pyridinyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide (CID 123927541) is 5-[1-[5-[3-carbamoyl-1-[2-[2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-4-pyridinyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyridazin-3-yl]pyridazin-1-ium-4-yl]-1-[2-[4-fluoro-2-[[2-(5-methyl-3-oxopyrazolidin-1-yl)-3-pyridinyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide.

What is the SMILES notation for 5-[1-[5-[3-carbamoyl-1-[2-[2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-4-pyridinyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyridazin-3-yl]pyridazin-1-ium-4-yl]-1-[2-[4-fluoro-2-[[2-(5-methyl-3-oxopyrazolidin-1-yl)-3-pyridinyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?

The canonical SMILES for 5-[1-[5-[3-carbamoyl-1-[2-[2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-4-pyridinyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyridazin-3-yl]pyridazin-1-ium-4-yl]-1-[2-[4-fluoro-2-[[2-(5-methyl-3-oxopyrazolidin-1-yl)-3-pyridinyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide is Cc1cc(NC(=O)C2CC(F)CN2C(=O)Cn2nc(C(N)=O)c3cc(-c4cnnc(-[n+]5ccc(-c6ccc7c(c6)c(C(N)=O)nn7CC(=O)N6CC(F)CC6C(=O)Nc6cccnc6N6NC(=O)CC6C)cn5)c4)ccc32)cc(N2CCc3ccccc3C2)n1.

What is the InChIKey of 5-[1-[5-[3-carbamoyl-1-[2-[2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-4-pyridinyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyridazin-3-yl]pyridazin-1-ium-4-yl]-1-[2-[4-fluoro-2-[[2-(5-methyl-3-oxopyrazolidin-1-yl)-3-pyridinyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?

The InChIKey is AXRWCKFYIDRVGW-UHFFFAOYSA-O. The full InChI is InChI=1S/C62H57F2N19O7/c1-33-18-43(25-51(70-33)77-16-13-35-6-3-4-7-39(35)28-77)71-61(89)49-23-41(63)29-78(49)54(85)31-82-48-12-10-37(21-45(48)57(76-82)59(66)88)40-22-52(73-68-26-40)80-17-14-38(27-69-80)36-9-11-47-44(20-36)56(58(65)87)75-81(47)32-55(86)79-30-42(64)24-50(79)62(90)72-46-8-5-15-67-60(46)83-34(2)19-53(84)74-83/h3-12,14-15,17-18,20-22,25-27,34,41-42,49-50H,13,16,19,23-24,28-32H2,1-2H3,(H6-,65,66,70,71,72,74,84,87,88,89,90)/p+1.

What are the key properties of 5-[1-[5-[3-carbamoyl-1-[2-[2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-4-pyridinyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyridazin-3-yl]pyridazin-1-ium-4-yl]-1-[2-[4-fluoro-2-[[2-(5-methyl-3-oxopyrazolidin-1-yl)-3-pyridinyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?

5-[1-[5-[3-carbamoyl-1-[2-[2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-4-pyridinyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyridazin-3-yl]pyridazin-1-ium-4-yl]-1-[2-[4-fluoro-2-[[2-(5-methyl-3-oxopyrazolidin-1-yl)-3-pyridinyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 1219.27 g/mol, XLogP of 3.83, 15 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[5-[3-carbamoyl-1-[2-[2-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methyl-4-pyridinyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyridazin-3-yl]pyridazin-1-ium-4-yl]-1-[2-[4-fluoro-2-[[2-(5-methyl-3-oxopyrazolidin-1-yl)-3-pyridinyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 123927541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123927541 — identifiers, structure, computed properties (public domain)

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