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]-3,4-dihydro-2H-isoquinolin-1-one

C25H23F4N5O2S — CID 162424669

IUPAC6-[[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]-3,4-dihydro-2H-isoquinolin-1-one
SMILESCC(CC(=O)N1CCc2sc(-c3ncc(F)c(Nc4ccc5c(c4)CCNC5=O)n3)cc2C1)C(F)(F)F
InChIInChI=1S/C25H23F4N5O2S/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/h2-3,9-11,13H,4-8,12H2,1H3,(H,30,36)(H,31,32,33)
InChIKeyHJQUTFXLXHJQCM-UHFFFAOYSA-N
MW533.55 g/mol
LogP4.85
Rot. Bonds5

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]-3,4-dihydro-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]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 162424669) has the molecular formula C25H23F4N5O2S and a molecular weight of 533.55 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]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[[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]-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID162424669
Molecular FormulaC25H23F4N5O2S
Molecular Weight533.55 g/mol
Exact Mass533.15
IUPAC Name6-[[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]-3,4-dihydro-2H-isoquinolin-1-one
SMILESCC(CC(=O)N1CCc2sc(-c3ncc(F)c(Nc4ccc5c(c4)CCNC5=O)n3)cc2C1)C(F)(F)F
InChIInChI=1S/C25H23F4N5O2S/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/h2-3,9-11,13H,4-8,12H2,1H3,(H,30,36)(H,31,32,33)
InChIKeyHJQUTFXLXHJQCM-UHFFFAOYSA-N
XLogP4.85
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.55
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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]-3,4-dihydro-2H-isoquinolin-1-one with MolForge

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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]-3,4-dihydro-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]-3,4-dihydro-2H-isoquinolin-1-one (CID 162424669) 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]-3,4-dihydro-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]-3,4-dihydro-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]-3,4-dihydro-2H-isoquinolin-1-one is CC(CC(=O)N1CCc2sc(-c3ncc(F)c(Nc4ccc5c(c4)CCNC5=O)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]-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is HJQUTFXLXHJQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F4N5O2S/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/h2-3,9-11,13H,4-8,12H2,1H3,(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]-3,4-dihydro-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]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 533.55 g/mol, XLogP of 4.85, 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]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 162424669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).