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-isoquinoline-1-carboxylic acid

C28H22F2N6O4 — CID 90446174

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-isoquinoline-1-carboxylic acid

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-isoquinoline-1-carboxylic acid (PubChem CID 90446174) 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-isoquinoline-1-carboxylic acid.

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-isoquinoline-1-carboxylic acid
• PubChem CID: 90446174
• 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-isoquinoline-1-carboxylic acid
• SMILES: COc1ccc2c(c1)CCN(c1nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc1F)C2C(=O)O
• InChI: InChI=1S/C28H22F2N6O4/c1-39-18-6-7-19-16(12-18)8-10-35(25(19)28(37)38)27-21(30)14-31-26(32-27)23-13-24(22-9-11-40-34-22)36(33-23)15-17-4-2-3-5-20(17)29/h2-7,9,11-14,25H,8,10,15H2,1H3,(H,37,38)
• InChIKey: JUDFMVUEQPGDLM-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 119.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.52
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-isoquinoline-1-carboxylic acid?

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-isoquinoline-1-carboxylic acid (CID 90446174) 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-isoquinoline-1-carboxylic acid.

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-isoquinoline-1-carboxylic acid?

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-isoquinoline-1-carboxylic acid is COc1ccc2c(c1)CCN(c1nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc1F)C2C(=O)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-isoquinoline-1-carboxylic acid?

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

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-isoquinoline-1-carboxylic acid?

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-isoquinoline-1-carboxylic acid has a molecular weight of 544.52 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 9 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-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 90446174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).