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 162424728

About 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

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 162424728) has the molecular formula C24H21F4N5O3S and a molecular weight of 535.52 g/mol. Its IUPAC name is 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: 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: 162424728
• Molecular Formula: C24H21F4N5O3S
• Molecular Weight: 535.52 g/mol
• Exact Mass: 535.13
• IUPAC Name: 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
• SMILES: CC(OC(=O)N1CCc2sc(-c3ncc(F)c(Nc4ccc5c(c4)CCNC5=O)n3)cc2C1)C(F)(F)F
• InChI: 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)
• InChIKey: STCMMAIGECEHBF-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 96.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.52
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 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 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 162424728) is 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 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 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 CC(OC(=O)N1CCc2sc(-c3ncc(F)c(Nc4ccc5c(c4)CCNC5=O)n3)cc2C1)C(F)(F)F.

What is the InChIKey of 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-UHFFFAOYSA-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).

What are the key properties of 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?

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 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 162424728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).