6-[[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

C25H24F3N5O2S — CID 162424726

IUPAC6-[[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(-c3nccc(Nc4ccc5c(c4)CCNC5=O)n3)cc2C1)C(F)(F)F
InChIInChI=1S/C25H24F3N5O2S/c1-14(25(26,27)28)10-22(34)33-9-6-19-16(13-33)12-20(36-19)23-29-8-5-21(32-23)31-17-2-3-18-15(11-17)4-7-30-24(18)35/h2-3,5,8,11-12,14H,4,6-7,9-10,13H2,1H3,(H,30,35)(H,29,31,32)
InChIKeyWOZRHKKBWYKCEY-UHFFFAOYSA-N
MW515.56 g/mol
LogP4.71
Rot. Bonds5

About 6-[[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-[[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 162424726) has the molecular formula C25H24F3N5O2S and a molecular weight of 515.56 g/mol. Its IUPAC name is 6-[[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-[[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 CID162424726
Molecular FormulaC25H24F3N5O2S
Molecular Weight515.56 g/mol
Exact Mass515.16
IUPAC Name6-[[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(-c3nccc(Nc4ccc5c(c4)CCNC5=O)n3)cc2C1)C(F)(F)F
InChIInChI=1S/C25H24F3N5O2S/c1-14(25(26,27)28)10-22(34)33-9-6-19-16(13-33)12-20(36-19)23-29-8-5-21(32-23)31-17-2-3-18-15(11-17)4-7-30-24(18)35/h2-3,5,8,11-12,14H,4,6-7,9-10,13H2,1H3,(H,30,35)(H,29,31,32)
InChIKeyWOZRHKKBWYKCEY-UHFFFAOYSA-N
XLogP4.71
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.56
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-[[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-[[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-[[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 162424726) is 6-[[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-[[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-[[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(-c3nccc(Nc4ccc5c(c4)CCNC5=O)n3)cc2C1)C(F)(F)F.
What is the InChIKey of 6-[[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 WOZRHKKBWYKCEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N5O2S/c1-14(25(26,27)28)10-22(34)33-9-6-19-16(13-33)12-20(36-19)23-29-8-5-21(32-23)31-17-2-3-18-15(11-17)4-7-30-24(18)35/h2-3,5,8,11-12,14H,4,6-7,9-10,13H2,1H3,(H,30,35)(H,29,31,32).
What are the key properties of 6-[[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-[[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 515.56 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[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 162424726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).