[(2R)-1,1,1-trifluoropropan-2-yl] 2-[5-fluoro-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrimidin-2-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate

C24H21F4N5O3S — CID 152818775

IUPAC[(2R)-1,1,1-trifluoropropan-2-yl] 2-[5-fluoro-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrimidin-2-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
SMILESC[C@@H](OC(=O)N1CCc2sc(-c3ncc(F)c(Nc4ccc5c(c4)CCNC5=O)n3)cc2C1)C(F)(F)F
InChIInChI=1S/C24H21F4N5O3S/c1-12(24(26,27)28)36-23(35)33-7-5-18-14(11-33)9-19(37-18)21-30-10-17(25)20(32-21)31-15-2-3-16-13(8-15)4-6-29-22(16)34/h2-3,8-10,12H,4-7,11H2,1H3,(H,29,34)(H,30,31,32)/t12-/m1/s1
InChIKeySTCMMAIGECEHBF-GFCCVEGCSA-N
MW535.52 g/mol
LogP4.82
Rot. Bonds4

About [(2R)-1,1,1-trifluoropropan-2-yl] 2-[5-fluoro-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrimidin-2-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate

[(2R)-1,1,1-trifluoropropan-2-yl] 2-[5-fluoro-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrimidin-2-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate (PubChem CID 152818775) has the molecular formula C24H21F4N5O3S and a molecular weight of 535.52 g/mol. Its IUPAC name is [(2R)-1,1,1-trifluoropropan-2-yl] 2-[5-fluoro-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrimidin-2-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate.

Molecular Properties

Compound Name[(2R)-1,1,1-trifluoropropan-2-yl] 2-[5-fluoro-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrimidin-2-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
PubChem CID152818775
Molecular FormulaC24H21F4N5O3S
Molecular Weight535.52 g/mol
Exact Mass535.13
IUPAC Name[(2R)-1,1,1-trifluoropropan-2-yl] 2-[5-fluoro-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrimidin-2-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate
SMILESC[C@@H](OC(=O)N1CCc2sc(-c3ncc(F)c(Nc4ccc5c(c4)CCNC5=O)n3)cc2C1)C(F)(F)F
InChIInChI=1S/C24H21F4N5O3S/c1-12(24(26,27)28)36-23(35)33-7-5-18-14(11-33)9-19(37-18)21-30-10-17(25)20(32-21)31-15-2-3-16-13(8-15)4-6-29-22(16)34/h2-3,8-10,12H,4-7,11H2,1H3,(H,29,34)(H,30,31,32)/t12-/m1/s1
InChIKeySTCMMAIGECEHBF-GFCCVEGCSA-N
XLogP4.82
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.52
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(2R)-1,1,1-trifluoropropan-2-yl] 2-[5-fluoro-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrimidin-2-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R)-1,1,1-trifluoropropan-2-yl] 2-[5-fluoro-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrimidin-2-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
The IUPAC name of [(2R)-1,1,1-trifluoropropan-2-yl] 2-[5-fluoro-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrimidin-2-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate (CID 152818775) is [(2R)-1,1,1-trifluoropropan-2-yl] 2-[5-fluoro-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrimidin-2-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate.
What is the SMILES notation for [(2R)-1,1,1-trifluoropropan-2-yl] 2-[5-fluoro-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrimidin-2-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
The canonical SMILES for [(2R)-1,1,1-trifluoropropan-2-yl] 2-[5-fluoro-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrimidin-2-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate is C[C@@H](OC(=O)N1CCc2sc(-c3ncc(F)c(Nc4ccc5c(c4)CCNC5=O)n3)cc2C1)C(F)(F)F.
What is the InChIKey of [(2R)-1,1,1-trifluoropropan-2-yl] 2-[5-fluoro-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrimidin-2-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
The InChIKey is STCMMAIGECEHBF-GFCCVEGCSA-N. The full InChI is InChI=1S/C24H21F4N5O3S/c1-12(24(26,27)28)36-23(35)33-7-5-18-14(11-33)9-19(37-18)21-30-10-17(25)20(32-21)31-15-2-3-16-13(8-15)4-6-29-22(16)34/h2-3,8-10,12H,4-7,11H2,1H3,(H,29,34)(H,30,31,32)/t12-/m1/s1.
What are the key properties of [(2R)-1,1,1-trifluoropropan-2-yl] 2-[5-fluoro-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrimidin-2-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate?
[(2R)-1,1,1-trifluoropropan-2-yl] 2-[5-fluoro-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrimidin-2-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate has a molecular weight of 535.52 g/mol, XLogP of 4.82, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1,1,1-trifluoropropan-2-yl] 2-[5-fluoro-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrimidin-2-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate is sourced from PubChem (CID 152818775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).