5-[2-[4-[3-carbamoyl-1-[2-[4-fluoro-2-[(5-sulfamoyl-2,3-dihydro-1H-inden-1-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]hexa-2,4-dienyl]pyridazin-2-ium-4-yl]-1-[2-[4-fluoro-2-[[2-(3-methyl-2-pyridinyl)-1,3-dihydroisoindol-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide

C63H62F2N15O8S+ — CID 123714866

About 5-[2-[4-[3-carbamoyl-1-[2-[4-fluoro-2-[(5-sulfamoyl-2,3-dihydro-1H-inden-1-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]hexa-2,4-dienyl]pyridazin-2-ium-4-yl]-1-[2-[4-fluoro-2-[[2-(3-methyl-2-pyridinyl)-1,3-dihydroisoindol-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide

5-[2-[4-[3-carbamoyl-1-[2-[4-fluoro-2-[(5-sulfamoyl-2,3-dihydro-1H-inden-1-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]hexa-2,4-dienyl]pyridazin-2-ium-4-yl]-1-[2-[4-fluoro-2-[[2-(3-methyl-2-pyridinyl)-1,3-dihydroisoindol-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide (PubChem CID 123714866) has the molecular formula C63H62F2N15O8S+ and a molecular weight of 1227.35 g/mol. Its IUPAC name is 5-[2-[4-[3-carbamoyl-1-[2-[4-fluoro-2-[(5-sulfamoyl-2,3-dihydro-1H-inden-1-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]hexa-2,4-dienyl]pyridazin-2-ium-4-yl]-1-[2-[4-fluoro-2-[[2-(3-methyl-2-pyridinyl)-1,3-dihydroisoindol-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2-[4-[3-carbamoyl-1-[2-[4-fluoro-2-[(5-sulfamoyl-2,3-dihydro-1H-inden-1-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]hexa-2,4-dienyl]pyridazin-2-ium-4-yl]-1-[2-[4-fluoro-2-[[2-(3-methyl-2-pyridinyl)-1,3-dihydroisoindol-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
• PubChem CID: 123714866
• Molecular Formula: C63H62F2N15O8S+
• Molecular Weight: 1227.35 g/mol
• Exact Mass: 1226.46
• IUPAC Name: 5-[2-[4-[3-carbamoyl-1-[2-[4-fluoro-2-[(5-sulfamoyl-2,3-dihydro-1H-inden-1-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]hexa-2,4-dienyl]pyridazin-2-ium-4-yl]-1-[2-[4-fluoro-2-[[2-(3-methyl-2-pyridinyl)-1,3-dihydroisoindol-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide
• SMILES: CC=C(C=CC[n+]1cc(-c2ccc3c(c2)c(C(N)=O)nn3CC(=O)N2CC(F)CC2C(=O)Nc2cccc3c2CN(c2ncccc2C)C3)ccn1)c1ccc2c(c1)c(C(N)=O)nn2CC(=O)N1CC(F)CC1C(=O)NC1CCc2cc(S(N)(=O)=O)ccc21
• InChI: InChI=1S/C63H61F2N15O8S/c1-3-36(37-12-17-51-46(24-37)57(59(66)83)73-79(51)33-56(82)78-31-43(65)27-54(78)63(86)72-50-16-11-39-23-44(89(68,87)88)14-15-45(39)50)9-6-22-76-29-40(19-21-70-76)38-13-18-52-47(25-38)58(60(67)84)74-80(52)34-55(81)77-30-42(64)26-53(77)62(85)71-49-10-4-8-41-28-75(32-48(41)49)61-35(2)7-5-20-69-61/h3-10,12-15,17-21,23-25,29,42-43,50,53-54H,11,16,22,26-28,30-34H2,1-2H3,(H7-,66,67,68,71,72,83,84,85,86,87,88)/p+1
• InChIKey: FJBDEJWAKZNQDV-UHFFFAOYSA-O
• XLogP: 4.78
• TPSA: 313.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1227.35
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[3-carbamoyl-1-[2-[4-fluoro-2-[(5-sulfamoyl-2,3-dihydro-1H-inden-1-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]hexa-2,4-dienyl]pyridazin-2-ium-4-yl]-1-[2-[4-fluoro-2-[[2-(3-methyl-2-pyridinyl)-1,3-dihydroisoindol-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?

The IUPAC name of 5-[2-[4-[3-carbamoyl-1-[2-[4-fluoro-2-[(5-sulfamoyl-2,3-dihydro-1H-inden-1-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]hexa-2,4-dienyl]pyridazin-2-ium-4-yl]-1-[2-[4-fluoro-2-[[2-(3-methyl-2-pyridinyl)-1,3-dihydroisoindol-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide (CID 123714866) is 5-[2-[4-[3-carbamoyl-1-[2-[4-fluoro-2-[(5-sulfamoyl-2,3-dihydro-1H-inden-1-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]hexa-2,4-dienyl]pyridazin-2-ium-4-yl]-1-[2-[4-fluoro-2-[[2-(3-methyl-2-pyridinyl)-1,3-dihydroisoindol-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide.

What is the SMILES notation for 5-[2-[4-[3-carbamoyl-1-[2-[4-fluoro-2-[(5-sulfamoyl-2,3-dihydro-1H-inden-1-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]hexa-2,4-dienyl]pyridazin-2-ium-4-yl]-1-[2-[4-fluoro-2-[[2-(3-methyl-2-pyridinyl)-1,3-dihydroisoindol-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?

The canonical SMILES for 5-[2-[4-[3-carbamoyl-1-[2-[4-fluoro-2-[(5-sulfamoyl-2,3-dihydro-1H-inden-1-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]hexa-2,4-dienyl]pyridazin-2-ium-4-yl]-1-[2-[4-fluoro-2-[[2-(3-methyl-2-pyridinyl)-1,3-dihydroisoindol-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide is CC=C(C=CC[n+]1cc(-c2ccc3c(c2)c(C(N)=O)nn3CC(=O)N2CC(F)CC2C(=O)Nc2cccc3c2CN(c2ncccc2C)C3)ccn1)c1ccc2c(c1)c(C(N)=O)nn2CC(=O)N1CC(F)CC1C(=O)NC1CCc2cc(S(N)(=O)=O)ccc21.

What is the InChIKey of 5-[2-[4-[3-carbamoyl-1-[2-[4-fluoro-2-[(5-sulfamoyl-2,3-dihydro-1H-inden-1-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]hexa-2,4-dienyl]pyridazin-2-ium-4-yl]-1-[2-[4-fluoro-2-[[2-(3-methyl-2-pyridinyl)-1,3-dihydroisoindol-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?

The InChIKey is FJBDEJWAKZNQDV-UHFFFAOYSA-O. The full InChI is InChI=1S/C63H61F2N15O8S/c1-3-36(37-12-17-51-46(24-37)57(59(66)83)73-79(51)33-56(82)78-31-43(65)27-54(78)63(86)72-50-16-11-39-23-44(89(68,87)88)14-15-45(39)50)9-6-22-76-29-40(19-21-70-76)38-13-18-52-47(25-38)58(60(67)84)74-80(52)34-55(81)77-30-42(64)26-53(77)62(85)71-49-10-4-8-41-28-75(32-48(41)49)61-35(2)7-5-20-69-61/h3-10,12-15,17-21,23-25,29,42-43,50,53-54H,11,16,22,26-28,30-34H2,1-2H3,(H7-,66,67,68,71,72,83,84,85,86,87,88)/p+1.

What are the key properties of 5-[2-[4-[3-carbamoyl-1-[2-[4-fluoro-2-[(5-sulfamoyl-2,3-dihydro-1H-inden-1-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]hexa-2,4-dienyl]pyridazin-2-ium-4-yl]-1-[2-[4-fluoro-2-[[2-(3-methyl-2-pyridinyl)-1,3-dihydroisoindol-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide?

5-[2-[4-[3-carbamoyl-1-[2-[4-fluoro-2-[(5-sulfamoyl-2,3-dihydro-1H-inden-1-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]hexa-2,4-dienyl]pyridazin-2-ium-4-yl]-1-[2-[4-fluoro-2-[[2-(3-methyl-2-pyridinyl)-1,3-dihydroisoindol-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide has a molecular weight of 1227.35 g/mol, XLogP of 4.78, 17 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-[3-carbamoyl-1-[2-[4-fluoro-2-[(5-sulfamoyl-2,3-dihydro-1H-inden-1-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]hexa-2,4-dienyl]pyridazin-2-ium-4-yl]-1-[2-[4-fluoro-2-[[2-(3-methyl-2-pyridinyl)-1,3-dihydroisoindol-4-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazole-3-carboxamide is sourced from PubChem (CID 123714866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).