[2-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl] formate

C28H22F2N6O4 — CID 118697527

About [2-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl] formate

[2-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl] formate (PubChem CID 118697527) has the molecular formula C28H22F2N6O4 and a molecular weight of 544.52 g/mol. Its IUPAC name is [2-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl] formate.

Molecular Properties

• Compound Name: [2-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl] formate
• PubChem CID: 118697527
• Molecular Formula: C28H22F2N6O4
• Molecular Weight: 544.52 g/mol
• Exact Mass: 544.17
• IUPAC Name: [2-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl] formate
• SMILES: COc1ccc2c(c1)CCN(c1nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc1F)C2OC=O
• InChI: InChI=1S/C28H22F2N6O4/c1-38-19-6-7-20-17(12-19)8-10-35(28(20)39-16-37)27-22(30)14-31-26(32-27)24-13-25(23-9-11-40-34-23)36(33-24)15-18-4-2-3-5-21(18)29/h2-7,9,11-14,16,28H,8,10,15H2,1H3
• InChIKey: LVWIMQDUPDPMEK-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 108.40 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.52
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl] formate?

The IUPAC name of [2-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl] formate (CID 118697527) is [2-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl] formate.

What is the SMILES notation for [2-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl] formate?

The canonical SMILES for [2-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl] formate is COc1ccc2c(c1)CCN(c1nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc1F)C2OC=O.

What is the InChIKey of [2-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl] formate?

The InChIKey is LVWIMQDUPDPMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F2N6O4/c1-38-19-6-7-20-17(12-19)8-10-35(28(20)39-16-37)27-22(30)14-31-26(32-27)24-13-25(23-9-11-40-34-23)36(33-24)15-18-4-2-3-5-21(18)29/h2-7,9,11-14,16,28H,8,10,15H2,1H3.

What are the key properties of [2-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl] formate?

[2-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl] formate has a molecular weight of 544.52 g/mol, XLogP of 4.56, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl] formate is sourced from PubChem (CID 118697527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).