1-[2-[2-[[2-[5-[5-[3-carbamoyl-1-[2-[4-fluoro-2-[(5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyridazin-3-yl]-2-oxooxolan-3-yl]-3,4-dihydro-1H-isoquinolin-5-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide

C56H49F2N19O9 — CID 137062647

About 1-[2-[2-[[2-[5-[5-[3-carbamoyl-1-[2-[4-fluoro-2-[(5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyridazin-3-yl]-2-oxooxolan-3-yl]-3,4-dihydro-1H-isoquinolin-5-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide

1-[2-[2-[[2-[5-[5-[3-carbamoyl-1-[2-[4-fluoro-2-[(5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyridazin-3-yl]-2-oxooxolan-3-yl]-3,4-dihydro-1H-isoquinolin-5-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide (PubChem CID 137062647) has the molecular formula C56H49F2N19O9 and a molecular weight of 1170.13 g/mol. Its IUPAC name is 1-[2-[2-[[2-[5-[5-[3-carbamoyl-1-[2-[4-fluoro-2-[(5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyridazin-3-yl]-2-oxooxolan-3-yl]-3,4-dihydro-1H-isoquinolin-5-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[2-[[2-[5-[5-[3-carbamoyl-1-[2-[4-fluoro-2-[(5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyridazin-3-yl]-2-oxooxolan-3-yl]-3,4-dihydro-1H-isoquinolin-5-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
• PubChem CID: 137062647
• Molecular Formula: C56H49F2N19O9
• Molecular Weight: 1170.13 g/mol
• Exact Mass: 1169.39
• IUPAC Name: 1-[2-[2-[[2-[5-[5-[3-carbamoyl-1-[2-[4-fluoro-2-[(5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyridazin-3-yl]-2-oxooxolan-3-yl]-3,4-dihydro-1H-isoquinolin-5-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
• SMILES: NC(=O)c1nn(CC(=O)N2CC(F)CC2C(=O)Nc2cccc3c2CCN(C2CC(c4cc(-c5ccc6c(c5)c(C(N)=O)nn6CC(=O)N5CC(F)CC5C(=O)Nc5cc(=O)[nH]c6ncnn56)cnn4)OC2=O)C3)c2ccc(-c3ccnnc3)cc12
• InChI: InChI=1S/C56H49F2N19O9/c57-32-15-41(73(22-32)47(79)24-75-39-6-4-27(29-8-10-62-63-19-29)12-35(39)49(70-75)51(59)81)53(83)66-37-3-1-2-30-21-72(11-9-34(30)37)43-17-44(86-55(43)85)38-14-31(20-64-69-38)28-5-7-40-36(13-28)50(52(60)82)71-76(40)25-48(80)74-23-33(58)16-42(74)54(84)67-45-18-46(78)68-56-61-26-65-77(45)56/h1-8,10,12-14,18-20,26,32-33,41-44H,9,11,15-17,21-25H2,(H2,59,81)(H2,60,82)(H,66,83)(H,67,84)(H,61,65,68,78)
• InChIKey: PRFLPCKGWKRYFQ-UHFFFAOYSA-N
• XLogP: 1.80
• TPSA: 364.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 14
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1170.13
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[[2-[5-[5-[3-carbamoyl-1-[2-[4-fluoro-2-[(5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyridazin-3-yl]-2-oxooxolan-3-yl]-3,4-dihydro-1H-isoquinolin-5-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?

The IUPAC name of 1-[2-[2-[[2-[5-[5-[3-carbamoyl-1-[2-[4-fluoro-2-[(5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyridazin-3-yl]-2-oxooxolan-3-yl]-3,4-dihydro-1H-isoquinolin-5-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide (CID 137062647) is 1-[2-[2-[[2-[5-[5-[3-carbamoyl-1-[2-[4-fluoro-2-[(5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyridazin-3-yl]-2-oxooxolan-3-yl]-3,4-dihydro-1H-isoquinolin-5-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide.

What is the SMILES notation for 1-[2-[2-[[2-[5-[5-[3-carbamoyl-1-[2-[4-fluoro-2-[(5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyridazin-3-yl]-2-oxooxolan-3-yl]-3,4-dihydro-1H-isoquinolin-5-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?

The canonical SMILES for 1-[2-[2-[[2-[5-[5-[3-carbamoyl-1-[2-[4-fluoro-2-[(5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyridazin-3-yl]-2-oxooxolan-3-yl]-3,4-dihydro-1H-isoquinolin-5-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide is NC(=O)c1nn(CC(=O)N2CC(F)CC2C(=O)Nc2cccc3c2CCN(C2CC(c4cc(-c5ccc6c(c5)c(C(N)=O)nn6CC(=O)N5CC(F)CC5C(=O)Nc5cc(=O)[nH]c6ncnn56)cnn4)OC2=O)C3)c2ccc(-c3ccnnc3)cc12.

What is the InChIKey of 1-[2-[2-[[2-[5-[5-[3-carbamoyl-1-[2-[4-fluoro-2-[(5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyridazin-3-yl]-2-oxooxolan-3-yl]-3,4-dihydro-1H-isoquinolin-5-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?

The InChIKey is PRFLPCKGWKRYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H49F2N19O9/c57-32-15-41(73(22-32)47(79)24-75-39-6-4-27(29-8-10-62-63-19-29)12-35(39)49(70-75)51(59)81)53(83)66-37-3-1-2-30-21-72(11-9-34(30)37)43-17-44(86-55(43)85)38-14-31(20-64-69-38)28-5-7-40-36(13-28)50(52(60)82)71-76(40)25-48(80)74-23-33(58)16-42(74)54(84)67-45-18-46(78)68-56-61-26-65-77(45)56/h1-8,10,12-14,18-20,26,32-33,41-44H,9,11,15-17,21-25H2,(H2,59,81)(H2,60,82)(H,66,83)(H,67,84)(H,61,65,68,78).

What are the key properties of 1-[2-[2-[[2-[5-[5-[3-carbamoyl-1-[2-[4-fluoro-2-[(5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyridazin-3-yl]-2-oxooxolan-3-yl]-3,4-dihydro-1H-isoquinolin-5-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?

1-[2-[2-[[2-[5-[5-[3-carbamoyl-1-[2-[4-fluoro-2-[(5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyridazin-3-yl]-2-oxooxolan-3-yl]-3,4-dihydro-1H-isoquinolin-5-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide has a molecular weight of 1170.13 g/mol, XLogP of 1.80, 14 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[[2-[5-[5-[3-carbamoyl-1-[2-[4-fluoro-2-[(5-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyridazin-3-yl]-2-oxooxolan-3-yl]-3,4-dihydro-1H-isoquinolin-5-yl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide is sourced from PubChem (CID 137062647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).