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

C27H20F2N6O4 — CID 118697528

About [2-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-6-hydroxy-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-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl] formate (PubChem CID 118697528) has the molecular formula C27H20F2N6O4 and a molecular weight of 530.49 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-hydroxy-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-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl] formate
• PubChem CID: 118697528
• Molecular Formula: C27H20F2N6O4
• Molecular Weight: 530.49 g/mol
• Exact Mass: 530.15
• IUPAC Name: [2-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl] formate
• SMILES: O=COC1c2ccc(O)cc2CCN1c1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F
• InChI: InChI=1S/C27H20F2N6O4/c28-20-4-2-1-3-17(20)14-35-24(22-8-10-39-33-22)12-23(32-35)25-30-13-21(29)26(31-25)34-9-7-16-11-18(37)5-6-19(16)27(34)38-15-36/h1-6,8,10-13,15,27,37H,7,9,14H2
• InChIKey: FHIIJKTYVHRVKU-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 119.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.49
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
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-hydroxy-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-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl] formate (CID 118697528) is [2-[5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-4-yl]-6-hydroxy-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-hydroxy-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-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl] formate is O=COC1c2ccc(O)cc2CCN1c1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F.

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-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl] formate?

The InChIKey is FHIIJKTYVHRVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F2N6O4/c28-20-4-2-1-3-17(20)14-35-24(22-8-10-39-33-22)12-23(32-35)25-30-13-21(29)26(31-25)34-9-7-16-11-18(37)5-6-19(16)27(34)38-15-36/h1-6,8,10-13,15,27,37H,7,9,14H2.

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-hydroxy-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-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl] formate has a molecular weight of 530.49 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 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-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl] formate is sourced from PubChem (CID 118697528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).