1-[2-[4-fluoro-2-[hydroxy-[[2-(2-oxooxolan-3-yl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide

C32H33FN8O5 — CID 134222891

About 1-[2-[4-fluoro-2-[hydroxy-[[2-(2-oxooxolan-3-yl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide

1-[2-[4-fluoro-2-[hydroxy-[[2-(2-oxooxolan-3-yl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide (PubChem CID 134222891) has the molecular formula C32H33FN8O5 and a molecular weight of 628.67 g/mol. Its IUPAC name is 1-[2-[4-fluoro-2-[hydroxy-[[2-(2-oxooxolan-3-yl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[4-fluoro-2-[hydroxy-[[2-(2-oxooxolan-3-yl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
• PubChem CID: 134222891
• Molecular Formula: C32H33FN8O5
• Molecular Weight: 628.67 g/mol
• Exact Mass: 628.26
• IUPAC Name: 1-[2-[4-fluoro-2-[hydroxy-[[2-(2-oxooxolan-3-yl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
• SMILES: NC(=O)c1nn(CC(=O)N2CC(F)CC2C(O)Nc2cccc3c2CCN(C2CCOC2=O)C3)c2ccc(-c3ccnnc3)cc12
• InChI: InChI=1S/C32H33FN8O5/c33-21-13-27(31(44)37-24-3-1-2-20-15-39(10-7-22(20)24)26-8-11-46-32(26)45)40(16-21)28(42)17-41-25-5-4-18(19-6-9-35-36-14-19)12-23(25)29(38-41)30(34)43/h1-6,9,12,14,21,26-27,31,37,44H,7-8,10-11,13,15-17H2,(H2,34,43)
• InChIKey: ZVZLYYQLZJWZPA-UHFFFAOYSA-N
• XLogP: 1.64
• TPSA: 168.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.67
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-fluoro-2-[hydroxy-[[2-(2-oxooxolan-3-yl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?

The IUPAC name of 1-[2-[4-fluoro-2-[hydroxy-[[2-(2-oxooxolan-3-yl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide (CID 134222891) is 1-[2-[4-fluoro-2-[hydroxy-[[2-(2-oxooxolan-3-yl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide.

What is the SMILES notation for 1-[2-[4-fluoro-2-[hydroxy-[[2-(2-oxooxolan-3-yl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?

The canonical SMILES for 1-[2-[4-fluoro-2-[hydroxy-[[2-(2-oxooxolan-3-yl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide is NC(=O)c1nn(CC(=O)N2CC(F)CC2C(O)Nc2cccc3c2CCN(C2CCOC2=O)C3)c2ccc(-c3ccnnc3)cc12.

What is the InChIKey of 1-[2-[4-fluoro-2-[hydroxy-[[2-(2-oxooxolan-3-yl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?

The InChIKey is ZVZLYYQLZJWZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN8O5/c33-21-13-27(31(44)37-24-3-1-2-20-15-39(10-7-22(20)24)26-8-11-46-32(26)45)40(16-21)28(42)17-41-25-5-4-18(19-6-9-35-36-14-19)12-23(25)29(38-41)30(34)43/h1-6,9,12,14,21,26-27,31,37,44H,7-8,10-11,13,15-17H2,(H2,34,43).

What are the key properties of 1-[2-[4-fluoro-2-[hydroxy-[[2-(2-oxooxolan-3-yl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide?

1-[2-[4-fluoro-2-[hydroxy-[[2-(2-oxooxolan-3-yl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide has a molecular weight of 628.67 g/mol, XLogP of 1.64, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-fluoro-2-[hydroxy-[[2-(2-oxooxolan-3-yl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]methyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide is sourced from PubChem (CID 134222891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).