6-[[5-fluoro-2-[5-(4,4,4-trifluoro-3-methylbutanoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]pyrimidin-4-yl]amino]-2H-isoquinolin-1-one

C25H21F4N5O2S — CID 162424729

About 6-[[5-fluoro-2-[5-(4,4,4-trifluoro-3-methylbutanoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]pyrimidin-4-yl]amino]-2H-isoquinolin-1-one

6-[[5-fluoro-2-[5-(4,4,4-trifluoro-3-methylbutanoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]pyrimidin-4-yl]amino]-2H-isoquinolin-1-one (PubChem CID 162424729) has the molecular formula C25H21F4N5O2S and a molecular weight of 531.54 g/mol. Its IUPAC name is 6-[[5-fluoro-2-[5-(4,4,4-trifluoro-3-methylbutanoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]pyrimidin-4-yl]amino]-2H-isoquinolin-1-one.

Molecular Properties

• Compound Name: 6-[[5-fluoro-2-[5-(4,4,4-trifluoro-3-methylbutanoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]pyrimidin-4-yl]amino]-2H-isoquinolin-1-one
• PubChem CID: 162424729
• Molecular Formula: C25H21F4N5O2S
• Molecular Weight: 531.54 g/mol
• Exact Mass: 531.14
• IUPAC Name: 6-[[5-fluoro-2-[5-(4,4,4-trifluoro-3-methylbutanoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]pyrimidin-4-yl]amino]-2H-isoquinolin-1-one
• SMILES: CC(CC(=O)N1CCc2sc(-c3ncc(F)c(Nc4ccc5c(=O)[nH]ccc5c4)n3)cc2C1)C(F)(F)F
• InChI: InChI=1S/C25H21F4N5O2S/c1-13(25(27,28)29)8-21(35)34-7-5-19-15(12-34)10-20(37-19)23-31-11-18(26)22(33-23)32-16-2-3-17-14(9-16)4-6-30-24(17)36/h2-4,6,9-11,13H,5,7-8,12H2,1H3,(H,30,36)(H,31,32,33)
• InChIKey: IXNSHBWMOQXDHN-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.54
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[[5-fluoro-2-[5-(4,4,4-trifluoro-3-methylbutanoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]pyrimidin-4-yl]amino]-2H-isoquinolin-1-one?

The IUPAC name of 6-[[5-fluoro-2-[5-(4,4,4-trifluoro-3-methylbutanoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]pyrimidin-4-yl]amino]-2H-isoquinolin-1-one (CID 162424729) is 6-[[5-fluoro-2-[5-(4,4,4-trifluoro-3-methylbutanoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]pyrimidin-4-yl]amino]-2H-isoquinolin-1-one.

What is the SMILES notation for 6-[[5-fluoro-2-[5-(4,4,4-trifluoro-3-methylbutanoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]pyrimidin-4-yl]amino]-2H-isoquinolin-1-one?

The canonical SMILES for 6-[[5-fluoro-2-[5-(4,4,4-trifluoro-3-methylbutanoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]pyrimidin-4-yl]amino]-2H-isoquinolin-1-one is CC(CC(=O)N1CCc2sc(-c3ncc(F)c(Nc4ccc5c(=O)[nH]ccc5c4)n3)cc2C1)C(F)(F)F.

What is the InChIKey of 6-[[5-fluoro-2-[5-(4,4,4-trifluoro-3-methylbutanoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]pyrimidin-4-yl]amino]-2H-isoquinolin-1-one?

The InChIKey is IXNSHBWMOQXDHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F4N5O2S/c1-13(25(27,28)29)8-21(35)34-7-5-19-15(12-34)10-20(37-19)23-31-11-18(26)22(33-23)32-16-2-3-17-14(9-16)4-6-30-24(17)36/h2-4,6,9-11,13H,5,7-8,12H2,1H3,(H,30,36)(H,31,32,33).

What are the key properties of 6-[[5-fluoro-2-[5-(4,4,4-trifluoro-3-methylbutanoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]pyrimidin-4-yl]amino]-2H-isoquinolin-1-one?

6-[[5-fluoro-2-[5-(4,4,4-trifluoro-3-methylbutanoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]pyrimidin-4-yl]amino]-2H-isoquinolin-1-one has a molecular weight of 531.54 g/mol, XLogP of 5.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[5-fluoro-2-[5-(4,4,4-trifluoro-3-methylbutanoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]pyrimidin-4-yl]amino]-2H-isoquinolin-1-one is sourced from PubChem (CID 162424729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).