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

C24H21F4N5O2S — CID 148649515

IUPAC6-[[5-fluoro-2-[5-(4,4,4-trifluorobutanoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]pyrimidin-4-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one
SMILESO=C1NCCc2cc(Nc3nc(-c4cc5c(s4)CCN(C(=O)CCC(F)(F)F)C5)ncc3F)ccc21
InChIInChI=1S/C24H21F4N5O2S/c25-17-11-30-22(32-21(17)31-15-1-2-16-13(9-15)4-7-29-23(16)35)19-10-14-12-33(8-5-18(14)36-19)20(34)3-6-24(26,27)28/h1-2,9-11H,3-8,12H2,(H,29,35)(H,30,31,32)
InChIKeyNLQNAARYZSMOQM-UHFFFAOYSA-N
MW519.52 g/mol
LogP4.60
Rot. Bonds5

About 6-[[5-fluoro-2-[5-(4,4,4-trifluorobutanoyl)-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-trifluorobutanoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]pyrimidin-4-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 148649515) has the molecular formula C24H21F4N5O2S and a molecular weight of 519.52 g/mol. Its IUPAC name is 6-[[5-fluoro-2-[5-(4,4,4-trifluorobutanoyl)-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-trifluorobutanoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]pyrimidin-4-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID148649515
Molecular FormulaC24H21F4N5O2S
Molecular Weight519.52 g/mol
Exact Mass519.14
IUPAC Name6-[[5-fluoro-2-[5-(4,4,4-trifluorobutanoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]pyrimidin-4-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one
SMILESO=C1NCCc2cc(Nc3nc(-c4cc5c(s4)CCN(C(=O)CCC(F)(F)F)C5)ncc3F)ccc21
InChIInChI=1S/C24H21F4N5O2S/c25-17-11-30-22(32-21(17)31-15-1-2-16-13(9-15)4-7-29-23(16)35)19-10-14-12-33(8-5-18(14)36-19)20(34)3-6-24(26,27)28/h1-2,9-11H,3-8,12H2,(H,29,35)(H,30,31,32)
InChIKeyNLQNAARYZSMOQM-UHFFFAOYSA-N
XLogP4.60
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.52
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-[[5-fluoro-2-[5-(4,4,4-trifluorobutanoyl)-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-trifluorobutanoyl)-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-trifluorobutanoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]pyrimidin-4-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one (CID 148649515) is 6-[[5-fluoro-2-[5-(4,4,4-trifluorobutanoyl)-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-trifluorobutanoyl)-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-trifluorobutanoyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]pyrimidin-4-yl]amino]-3,4-dihydro-2H-isoquinolin-1-one is O=C1NCCc2cc(Nc3nc(-c4cc5c(s4)CCN(C(=O)CCC(F)(F)F)C5)ncc3F)ccc21.
What is the InChIKey of 6-[[5-fluoro-2-[5-(4,4,4-trifluorobutanoyl)-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 NLQNAARYZSMOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F4N5O2S/c25-17-11-30-22(32-21(17)31-15-1-2-16-13(9-15)4-7-29-23(16)35)19-10-14-12-33(8-5-18(14)36-19)20(34)3-6-24(26,27)28/h1-2,9-11H,3-8,12H2,(H,29,35)(H,30,31,32).
What are the key properties of 6-[[5-fluoro-2-[5-(4,4,4-trifluorobutanoyl)-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-trifluorobutanoyl)-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 519.52 g/mol, XLogP of 4.60, 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-trifluorobutanoyl)-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 148649515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).