6-[[5-fluoro-2-[2-(4,4,4-trifluoro-3-methylbutanoyl)-1,3-dihydroisoindol-5-yl]pyrimidin-4-yl]amino]-2H-isoquinolin-1-one

C26H21F4N5O2 — CID 162424680

About 6-[[5-fluoro-2-[2-(4,4,4-trifluoro-3-methylbutanoyl)-1,3-dihydroisoindol-5-yl]pyrimidin-4-yl]amino]-2H-isoquinolin-1-one

6-[[5-fluoro-2-[2-(4,4,4-trifluoro-3-methylbutanoyl)-1,3-dihydroisoindol-5-yl]pyrimidin-4-yl]amino]-2H-isoquinolin-1-one (PubChem CID 162424680) has the molecular formula C26H21F4N5O2 and a molecular weight of 511.48 g/mol. Its IUPAC name is 6-[[5-fluoro-2-[2-(4,4,4-trifluoro-3-methylbutanoyl)-1,3-dihydroisoindol-5-yl]pyrimidin-4-yl]amino]-2H-isoquinolin-1-one.

Molecular Properties

• Compound Name: 6-[[5-fluoro-2-[2-(4,4,4-trifluoro-3-methylbutanoyl)-1,3-dihydroisoindol-5-yl]pyrimidin-4-yl]amino]-2H-isoquinolin-1-one
• PubChem CID: 162424680
• Molecular Formula: C26H21F4N5O2
• Molecular Weight: 511.48 g/mol
• Exact Mass: 511.16
• IUPAC Name: 6-[[5-fluoro-2-[2-(4,4,4-trifluoro-3-methylbutanoyl)-1,3-dihydroisoindol-5-yl]pyrimidin-4-yl]amino]-2H-isoquinolin-1-one
• SMILES: CC(CC(=O)N1Cc2ccc(-c3ncc(F)c(Nc4ccc5c(=O)[nH]ccc5c4)n3)cc2C1)C(F)(F)F
• InChI: InChI=1S/C26H21F4N5O2/c1-14(26(28,29)30)8-22(36)35-12-17-3-2-16(9-18(17)13-35)23-32-11-21(27)24(34-23)33-19-4-5-20-15(10-19)6-7-31-25(20)37/h2-7,9-11,14H,8,12-13H2,1H3,(H,31,37)(H,32,33,34)
• InChIKey: BCQCSTPIJPACDX-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.48
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[[5-fluoro-2-[2-(4,4,4-trifluoro-3-methylbutanoyl)-1,3-dihydroisoindol-5-yl]pyrimidin-4-yl]amino]-2H-isoquinolin-1-one?

The IUPAC name of 6-[[5-fluoro-2-[2-(4,4,4-trifluoro-3-methylbutanoyl)-1,3-dihydroisoindol-5-yl]pyrimidin-4-yl]amino]-2H-isoquinolin-1-one (CID 162424680) is 6-[[5-fluoro-2-[2-(4,4,4-trifluoro-3-methylbutanoyl)-1,3-dihydroisoindol-5-yl]pyrimidin-4-yl]amino]-2H-isoquinolin-1-one.

What is the SMILES notation for 6-[[5-fluoro-2-[2-(4,4,4-trifluoro-3-methylbutanoyl)-1,3-dihydroisoindol-5-yl]pyrimidin-4-yl]amino]-2H-isoquinolin-1-one?

The canonical SMILES for 6-[[5-fluoro-2-[2-(4,4,4-trifluoro-3-methylbutanoyl)-1,3-dihydroisoindol-5-yl]pyrimidin-4-yl]amino]-2H-isoquinolin-1-one is CC(CC(=O)N1Cc2ccc(-c3ncc(F)c(Nc4ccc5c(=O)[nH]ccc5c4)n3)cc2C1)C(F)(F)F.

What is the InChIKey of 6-[[5-fluoro-2-[2-(4,4,4-trifluoro-3-methylbutanoyl)-1,3-dihydroisoindol-5-yl]pyrimidin-4-yl]amino]-2H-isoquinolin-1-one?

The InChIKey is BCQCSTPIJPACDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F4N5O2/c1-14(26(28,29)30)8-22(36)35-12-17-3-2-16(9-18(17)13-35)23-32-11-21(27)24(34-23)33-19-4-5-20-15(10-19)6-7-31-25(20)37/h2-7,9-11,14H,8,12-13H2,1H3,(H,31,37)(H,32,33,34).

What are the key properties of 6-[[5-fluoro-2-[2-(4,4,4-trifluoro-3-methylbutanoyl)-1,3-dihydroisoindol-5-yl]pyrimidin-4-yl]amino]-2H-isoquinolin-1-one?

6-[[5-fluoro-2-[2-(4,4,4-trifluoro-3-methylbutanoyl)-1,3-dihydroisoindol-5-yl]pyrimidin-4-yl]amino]-2H-isoquinolin-1-one has a molecular weight of 511.48 g/mol, XLogP of 5.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[5-fluoro-2-[2-(4,4,4-trifluoro-3-methylbutanoyl)-1,3-dihydroisoindol-5-yl]pyrimidin-4-yl]amino]-2H-isoquinolin-1-one is sourced from PubChem (CID 162424680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).